2-chloro-7-fluoro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]quinazolin-4-amine;[(2S)-1-[7-fluoro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol;[(2S)-1-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]pyrrolidin-2-yl]methanol;methane;[(2S)-pyrrolidin-2-yl]methanol

C81H96ClF2N19O13 — CID 167557684

IUPAC2-chloro-7-fluoro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]quinazolin-4-amine;[(2S)-1-[7-fluoro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol;[(2S)-1-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]pyrrolidin-2-yl]methanol;methane;[(2S)-pyrrolidin-2-yl]methanol
SMILESC.COc1cc(-n2cnc(Nc3nc(Cl)nc4cc(F)ccc34)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nc4cc(F)ccc34)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nc4cc(N5CCC[C@H]5CO)ccc34)c2)cc(OC)c1OC.OC[C@@H]1CCCN1
InChIInChI=1S/C30H37N7O5.C25H27FN6O4.C20H17ClFN5O3.C5H11NO.CH4/c1-40-25-13-22(14-26(41-2)28(25)42-3)35-15-27(31-18-35)33-29-23-9-8-19(36-10-4-6-20(36)16-38)12-24(23)32-30(34-29)37-11-5-7-21(37)17-39;1-34-20-10-17(11-21(35-2)23(20)36-3)31-12-22(27-14-31)29-24-18-7-6-15(26)9-19(18)28-25(30-24)32-8-4-5-16(32)13-33;1-28-15-7-12(8-16(29-2)18(15)30-3)27-9-17(23-10-27)25-19-13-5-4-11(22)6-14(13)24-20(21)26-19;7-4-5-2-1-3-6-5;/h8-9,12-15,18,20-21,38-39H,4-7,10-11,16-17H2,1-3H3,(H,32,33,34);6-7,9-12,14,16,33H,4-5,8,13H2,1-3H3,(H,28,29,30);4-10H,1-3H3,(H,24,25,26);5-7H,1-4H2;1H4/t20-,21-;16-;;5-;/m00.0./s1
InChIKeyDFNMTWICGZGMJO-ZOVDUGGOSA-N
MW1617.23 g/mol
LogP11.94
Rot. Bonds25

About 2-chloro-7-fluoro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]quinazolin-4-amine;[(2S)-1-[7-fluoro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol;[(2S)-1-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]pyrrolidin-2-yl]methanol;methane;[(2S)-pyrrolidin-2-yl]methanol

2-chloro-7-fluoro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]quinazolin-4-amine;[(2S)-1-[7-fluoro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol;[(2S)-1-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]pyrrolidin-2-yl]methanol;methane;[(2S)-pyrrolidin-2-yl]methanol (PubChem CID 167557684) has the molecular formula C81H96ClF2N19O13 and a molecular weight of 1617.23 g/mol. Its IUPAC name is 2-chloro-7-fluoro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]quinazolin-4-amine;[(2S)-1-[7-fluoro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol;[(2S)-1-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]pyrrolidin-2-yl]methanol;methane;[(2S)-pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name2-chloro-7-fluoro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]quinazolin-4-amine;[(2S)-1-[7-fluoro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol;[(2S)-1-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]pyrrolidin-2-yl]methanol;methane;[(2S)-pyrrolidin-2-yl]methanol
PubChem CID167557684
Molecular FormulaC81H96ClF2N19O13
Molecular Weight1617.23 g/mol
Exact Mass1615.71
IUPAC Name2-chloro-7-fluoro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]quinazolin-4-amine;[(2S)-1-[7-fluoro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol;[(2S)-1-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]pyrrolidin-2-yl]methanol;methane;[(2S)-pyrrolidin-2-yl]methanol
SMILESC.COc1cc(-n2cnc(Nc3nc(Cl)nc4cc(F)ccc34)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nc4cc(F)ccc34)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nc4cc(N5CCC[C@H]5CO)ccc34)c2)cc(OC)c1OC.OC[C@@H]1CCCN1
InChIInChI=1S/C30H37N7O5.C25H27FN6O4.C20H17ClFN5O3.C5H11NO.CH4/c1-40-25-13-22(14-26(41-2)28(25)42-3)35-15-27(31-18-35)33-29-23-9-8-19(36-10-4-6-20(36)16-38)12-24(23)32-30(34-29)37-11-5-7-21(37)17-39;1-34-20-10-17(11-21(35-2)23(20)36-3)31-12-22(27-14-31)29-24-18-7-6-15(26)9-19(18)28-25(30-24)32-8-4-5-16(32)13-33;1-28-15-7-12(8-16(29-2)18(15)30-3)27-9-17(23-10-27)25-19-13-5-4-11(22)6-14(13)24-20(21)26-19;7-4-5-2-1-3-6-5;/h8-9,12-15,18,20-21,38-39H,4-7,10-11,16-17H2,1-3H3,(H,32,33,34);6-7,9-12,14,16,33H,4-5,8,13H2,1-3H3,(H,28,29,30);4-10H,1-3H3,(H,24,25,26);5-7H,1-4H2;1H4/t20-,21-;16-;;5-;/m00.0./s1
InChIKeyDFNMTWICGZGMJO-ZOVDUGGOSA-N
XLogP11.94
TPSA352.63 Ų
H-Bond Donors8
H-Bond Acceptors32
Rotatable Bonds25
Heavy Atoms116
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001617.23
LogP ≤ 511.94
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1032

Analyze 2-chloro-7-fluoro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]quinazolin-4-amine;[(2S)-1-[7-fluoro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol;[(2S)-1-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]pyrrolidin-2-yl]methanol;methane;[(2S)-pyrrolidin-2-yl]methanol with MolForge

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Related Compounds

(S)-(1-(7-fluoro-2-((1-(3,4,5-trimethoxyphenyl)-1H-imidazol-4-yl)amino)quinazolin-4-yl)pyrrolidin-2-yl)methanol
CID 137363034
[(2S)-1-[7-(trifluoromethyl)-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol
CID 137363558
[(2R)-1-[7-(trifluoromethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol
CID 137363589
[(2S)-1-[7-(trifluoromethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol
CID 142497960
(S)-(1-(7-fluoro-4-((1-(3,4,5-trimethoxyphenyl)-1H-imidazol-4-yl)amino)quinazolin-2-yl)pyrrolidin-2-yl)methanol
CID 142498093
[(2S)-1-[7-[[4-(trifluoromethyl)phenyl]methyl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 142498115
(S)-(1-(7-(3-fluorophenyl)-2-((1-(3,4,5-trimethoxyphenyl)-1H-imidazol-4-yl)amino)quinazolin-4-yl)pyrrolidin-2-yl)methanol
CID 142498163
[(2S)-1-[7-[[3-(trifluoromethoxy)phenyl]methyl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 142498261
(S)-(1-(5-fluoro-4-((1-(3,4,5-trimethoxyphenyl)-1H-imidazol-4-yl)amino)quinazolin-2-yl)pyrrolidin-2-yl)methanol
CID 142498632
(S)-(1-(7-(pyrrolidin-1-ylmethyl)-4-((1-(3,4,5-trimethoxyphenyl)-1H-imidazol-4-yl)amino)quinazolin-2-yl)pyrrolidin-2-yl)methanol
CID 137363116
(S)-(1-(7-(piperazin-1-yl)-4-((1-(3,4,5-trimethoxyphenyl)-1H-imidazol-4-yl)amino)quinazolin-2-yl)pyrrolidin-2-yl)methanol
CID 137363118
(S)-(1-(7-(1,2,3,6-tetrahydropyridin-4-yl)-2-((1-(3,4,5-trimethoxyphenyl)-1H-imidazol-4-yl)amino)quinazolin-4-yl)pyrrolidin-2-yl)methanol
CID 137363423

Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-fluoro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]quinazolin-4-amine;[(2S)-1-[7-fluoro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol;[(2S)-1-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]pyrrolidin-2-yl]methanol;methane;[(2S)-pyrrolidin-2-yl]methanol?
The IUPAC name of 2-chloro-7-fluoro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]quinazolin-4-amine;[(2S)-1-[7-fluoro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol;[(2S)-1-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]pyrrolidin-2-yl]methanol;methane;[(2S)-pyrrolidin-2-yl]methanol (CID 167557684) is 2-chloro-7-fluoro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]quinazolin-4-amine;[(2S)-1-[7-fluoro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol;[(2S)-1-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]pyrrolidin-2-yl]methanol;methane;[(2S)-pyrrolidin-2-yl]methanol.
What is the SMILES notation for 2-chloro-7-fluoro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]quinazolin-4-amine;[(2S)-1-[7-fluoro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol;[(2S)-1-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]pyrrolidin-2-yl]methanol;methane;[(2S)-pyrrolidin-2-yl]methanol?
The canonical SMILES for 2-chloro-7-fluoro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]quinazolin-4-amine;[(2S)-1-[7-fluoro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol;[(2S)-1-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]pyrrolidin-2-yl]methanol;methane;[(2S)-pyrrolidin-2-yl]methanol is C.COc1cc(-n2cnc(Nc3nc(Cl)nc4cc(F)ccc34)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nc4cc(F)ccc34)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nc4cc(N5CCC[C@H]5CO)ccc34)c2)cc(OC)c1OC.OC[C@@H]1CCCN1.
What is the InChIKey of 2-chloro-7-fluoro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]quinazolin-4-amine;[(2S)-1-[7-fluoro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol;[(2S)-1-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]pyrrolidin-2-yl]methanol;methane;[(2S)-pyrrolidin-2-yl]methanol?
The InChIKey is DFNMTWICGZGMJO-ZOVDUGGOSA-N. The full InChI is InChI=1S/C30H37N7O5.C25H27FN6O4.C20H17ClFN5O3.C5H11NO.CH4/c1-40-25-13-22(14-26(41-2)28(25)42-3)35-15-27(31-18-35)33-29-23-9-8-19(36-10-4-6-20(36)16-38)12-24(23)32-30(34-29)37-11-5-7-21(37)17-39;1-34-20-10-17(11-21(35-2)23(20)36-3)31-12-22(27-14-31)29-24-18-7-6-15(26)9-19(18)28-25(30-24)32-8-4-5-16(32)13-33;1-28-15-7-12(8-16(29-2)18(15)30-3)27-9-17(23-10-27)25-19-13-5-4-11(22)6-14(13)24-20(21)26-19;7-4-5-2-1-3-6-5;/h8-9,12-15,18,20-21,38-39H,4-7,10-11,16-17H2,1-3H3,(H,32,33,34);6-7,9-12,14,16,33H,4-5,8,13H2,1-3H3,(H,28,29,30);4-10H,1-3H3,(H,24,25,26);5-7H,1-4H2;1H4/t20-,21-;16-;;5-;/m00.0./s1.
What are the key properties of 2-chloro-7-fluoro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]quinazolin-4-amine;[(2S)-1-[7-fluoro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol;[(2S)-1-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]pyrrolidin-2-yl]methanol;methane;[(2S)-pyrrolidin-2-yl]methanol?
2-chloro-7-fluoro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]quinazolin-4-amine;[(2S)-1-[7-fluoro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol;[(2S)-1-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]pyrrolidin-2-yl]methanol;methane;[(2S)-pyrrolidin-2-yl]methanol has a molecular weight of 1617.23 g/mol, XLogP of 11.94, 25 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-fluoro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]quinazolin-4-amine;[(2S)-1-[7-fluoro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol;[(2S)-1-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]pyrrolidin-2-yl]methanol;methane;[(2S)-pyrrolidin-2-yl]methanol is sourced from PubChem (CID 167557684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).