(2S)-1-[7-propan-2-yloxy-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidine-2-carboxamide

C28H33N7O5 — CID 142498651

IUPAC(2S)-1-[7-propan-2-yloxy-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidine-2-carboxamide
SMILESCOc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4C(N)=O)nc4cc(OC(C)C)ccc34)c2)cc(OC)c1OC
InChIInChI=1S/C28H33N7O5/c1-16(2)40-18-8-9-19-20(13-18)31-28(35-10-6-7-21(35)26(29)36)33-27(19)32-24-14-34(15-30-24)17-11-22(37-3)25(39-5)23(12-17)38-4/h8-9,11-16,21H,6-7,10H2,1-5H3,(H2,29,36)(H,31,32,33)/t21-/m0/s1
InChIKeyAJBCQJUIFLAJOO-NRFANRHFSA-N
MW547.62 g/mol
LogP3.83
Rot. Bonds10

About (2S)-1-[7-propan-2-yloxy-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[7-propan-2-yloxy-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidine-2-carboxamide (PubChem CID 142498651) has the molecular formula C28H33N7O5 and a molecular weight of 547.62 g/mol. Its IUPAC name is (2S)-1-[7-propan-2-yloxy-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[7-propan-2-yloxy-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidine-2-carboxamide
PubChem CID142498651
Molecular FormulaC28H33N7O5
Molecular Weight547.62 g/mol
Exact Mass547.25
IUPAC Name(2S)-1-[7-propan-2-yloxy-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidine-2-carboxamide
SMILESCOc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4C(N)=O)nc4cc(OC(C)C)ccc34)c2)cc(OC)c1OC
InChIInChI=1S/C28H33N7O5/c1-16(2)40-18-8-9-19-20(13-18)31-28(35-10-6-7-21(35)26(29)36)33-27(19)32-24-14-34(15-30-24)17-11-22(37-3)25(39-5)23(12-17)38-4/h8-9,11-16,21H,6-7,10H2,1-5H3,(H2,29,36)(H,31,32,33)/t21-/m0/s1
InChIKeyAJBCQJUIFLAJOO-NRFANRHFSA-N
XLogP3.83
TPSA138.88 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.62
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

[1-[7-propan-2-yloxy-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol
CID 137363638
(2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]furo[3,2-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
CID 137363515
(2R)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]furo[3,2-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
CID 142498497
(2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
CID 137363632
(2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
CID 142498180
(2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
CID 142498252
(2S)-1-[6-(pyrrolidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
CID 142498580
(2R)-1-[7-(piperidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide
CID 137363409
(2S)-1-[5-cyano-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
CID 142498129
2-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazoline-7-carbonitrile
CID 137363652
[(2R)-1-[7-(trifluoromethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol
CID 137363589
tert-butyl 4-[[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperazine-1-carboxylate
CID 142498131

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[7-propan-2-yloxy-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[7-propan-2-yloxy-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidine-2-carboxamide (CID 142498651) is (2S)-1-[7-propan-2-yloxy-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[7-propan-2-yloxy-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[7-propan-2-yloxy-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidine-2-carboxamide is COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4C(N)=O)nc4cc(OC(C)C)ccc34)c2)cc(OC)c1OC.
What is the InChIKey of (2S)-1-[7-propan-2-yloxy-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is AJBCQJUIFLAJOO-NRFANRHFSA-N. The full InChI is InChI=1S/C28H33N7O5/c1-16(2)40-18-8-9-19-20(13-18)31-28(35-10-6-7-21(35)26(29)36)33-27(19)32-24-14-34(15-30-24)17-11-22(37-3)25(39-5)23(12-17)38-4/h8-9,11-16,21H,6-7,10H2,1-5H3,(H2,29,36)(H,31,32,33)/t21-/m0/s1.
What are the key properties of (2S)-1-[7-propan-2-yloxy-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-[7-propan-2-yloxy-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 547.62 g/mol, XLogP of 3.83, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[7-propan-2-yloxy-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 142498651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).