1,3-bis[2-(3-fluoro-4-morpholin-4-ylanilino)-4-[[4-(hydroxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-bis(4-fluorophenyl)propan-2-one

C61H66F4N12O5 — CID 175868407

IUPAC1,3-bis[2-(3-fluoro-4-morpholin-4-ylanilino)-4-[[4-(hydroxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-bis(4-fluorophenyl)propan-2-one
SMILESO=C(C(c1ccc(F)cc1)c1c[nH]c2nc(Nc3ccc(N4CCOCC4)c(F)c3)nc(NC3CCC(CO)CC3)c12)C(c1ccc(F)cc1)c1c[nH]c2nc(Nc3ccc(N4CCOCC4)c(F)c3)nc(NC3CCC(CO)CC3)c12
InChIInChI=1S/C61H66F4N12O5/c62-39-9-5-37(6-10-39)51(45-31-66-56-53(45)58(68-41-13-1-35(33-78)2-14-41)74-60(72-56)70-43-17-19-49(47(64)29-43)76-21-25-81-26-22-76)55(80)52(38-7-11-40(63)12-8-38)46-32-67-57-54(46)59(69-42-15-3-36(34-79)4-16-42)75-61(73-57)71-44-18-20-50(48(65)30-44)77-23-27-82-28-24-77/h5-12,17-20,29-32,35-36,41-42,51-52,78-79H,1-4,13-16,21-28,33-34H2,(H3,66,68,70,72,74)(H3,67,69,71,73,75)
InChIKeyZKSDBWQOYHNTRK-UHFFFAOYSA-N
MW1123.27 g/mol
LogP10.41
Rot. Bonds18

About 1,3-bis[2-(3-fluoro-4-morpholin-4-ylanilino)-4-[[4-(hydroxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-bis(4-fluorophenyl)propan-2-one

1,3-bis[2-(3-fluoro-4-morpholin-4-ylanilino)-4-[[4-(hydroxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-bis(4-fluorophenyl)propan-2-one (PubChem CID 175868407) has the molecular formula C61H66F4N12O5 and a molecular weight of 1123.27 g/mol. Its IUPAC name is 1,3-bis[2-(3-fluoro-4-morpholin-4-ylanilino)-4-[[4-(hydroxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-bis(4-fluorophenyl)propan-2-one.

Molecular Properties

Compound Name1,3-bis[2-(3-fluoro-4-morpholin-4-ylanilino)-4-[[4-(hydroxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-bis(4-fluorophenyl)propan-2-one
PubChem CID175868407
Molecular FormulaC61H66F4N12O5
Molecular Weight1123.27 g/mol
Exact Mass1122.52
IUPAC Name1,3-bis[2-(3-fluoro-4-morpholin-4-ylanilino)-4-[[4-(hydroxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-bis(4-fluorophenyl)propan-2-one
SMILESO=C(C(c1ccc(F)cc1)c1c[nH]c2nc(Nc3ccc(N4CCOCC4)c(F)c3)nc(NC3CCC(CO)CC3)c12)C(c1ccc(F)cc1)c1c[nH]c2nc(Nc3ccc(N4CCOCC4)c(F)c3)nc(NC3CCC(CO)CC3)c12
InChIInChI=1S/C61H66F4N12O5/c62-39-9-5-37(6-10-39)51(45-31-66-56-53(45)58(68-41-13-1-35(33-78)2-14-41)74-60(72-56)70-43-17-19-49(47(64)29-43)76-21-25-81-26-22-76)55(80)52(38-7-11-40(63)12-8-38)46-32-67-57-54(46)59(69-42-15-3-36(34-79)4-16-42)75-61(73-57)71-44-18-20-50(48(65)30-44)77-23-27-82-28-24-77/h5-12,17-20,29-32,35-36,41-42,51-52,78-79H,1-4,13-16,21-28,33-34H2,(H3,66,68,70,72,74)(H3,67,69,71,73,75)
InChIKeyZKSDBWQOYHNTRK-UHFFFAOYSA-N
XLogP10.41
TPSA213.73 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001123.27
LogP ≤ 510.41
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 1,3-bis[2-(3-fluoro-4-morpholin-4-ylanilino)-4-[[4-(hydroxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-bis(4-fluorophenyl)propan-2-one with MolForge

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Related Compounds

4-(cyclopentylamino)-2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 155691509
1-[(3S)-3-[[5-(2,4-difluorobenzoyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]propan-2-one
CID 175940105
1-[4-[4-[[4-(cyclobutylamino)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 70657888
N-[1-[4-[[4-(cyclopropylamino)thieno[3,2-d]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidin-4-yl]acetamide
CID 25015931
(4-fluorophenyl)-[2-[4-(4-methylpiperazin-1-yl)anilino]-4-(oxan-4-ylmethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 177107885
(4-fluorophenyl)-[2-[4-(4-methylpiperazin-1-yl)anilino]-4-(2-oxaspiro[3.3]heptan-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 167514068
7-fluoro-4-(3-fluoro-4-morpholin-4-ylanilino)-6-[(6-methyl-1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
CID 146367121
[4-[[2-(4-fluoroanilino)-5-(1-methylpiperidin-4-yl)pyrimidin-4-yl]amino]cyclohexyl]methanol
CID 153365838
3-[3-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-(1H-indol-4-yl)-5-(oxan-4-ylamino)pyrazine-2-carboxamide
CID 168769316
4-(cyclobutylamino)-N-(2,6-difluorophenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 169088869
4-(cyclopropylamino)-2-[5-fluoro-2-methoxy-4-(morpholine-4-carbonyl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 142416410
ethane;N-(3-fluoro-4-morpholin-4-ylphenyl)acetamide
CID 145422161

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[2-(3-fluoro-4-morpholin-4-ylanilino)-4-[[4-(hydroxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-bis(4-fluorophenyl)propan-2-one?
The IUPAC name of 1,3-bis[2-(3-fluoro-4-morpholin-4-ylanilino)-4-[[4-(hydroxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-bis(4-fluorophenyl)propan-2-one (CID 175868407) is 1,3-bis[2-(3-fluoro-4-morpholin-4-ylanilino)-4-[[4-(hydroxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-bis(4-fluorophenyl)propan-2-one.
What is the SMILES notation for 1,3-bis[2-(3-fluoro-4-morpholin-4-ylanilino)-4-[[4-(hydroxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-bis(4-fluorophenyl)propan-2-one?
The canonical SMILES for 1,3-bis[2-(3-fluoro-4-morpholin-4-ylanilino)-4-[[4-(hydroxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-bis(4-fluorophenyl)propan-2-one is O=C(C(c1ccc(F)cc1)c1c[nH]c2nc(Nc3ccc(N4CCOCC4)c(F)c3)nc(NC3CCC(CO)CC3)c12)C(c1ccc(F)cc1)c1c[nH]c2nc(Nc3ccc(N4CCOCC4)c(F)c3)nc(NC3CCC(CO)CC3)c12.
What is the InChIKey of 1,3-bis[2-(3-fluoro-4-morpholin-4-ylanilino)-4-[[4-(hydroxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-bis(4-fluorophenyl)propan-2-one?
The InChIKey is ZKSDBWQOYHNTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H66F4N12O5/c62-39-9-5-37(6-10-39)51(45-31-66-56-53(45)58(68-41-13-1-35(33-78)2-14-41)74-60(72-56)70-43-17-19-49(47(64)29-43)76-21-25-81-26-22-76)55(80)52(38-7-11-40(63)12-8-38)46-32-67-57-54(46)59(69-42-15-3-36(34-79)4-16-42)75-61(73-57)71-44-18-20-50(48(65)30-44)77-23-27-82-28-24-77/h5-12,17-20,29-32,35-36,41-42,51-52,78-79H,1-4,13-16,21-28,33-34H2,(H3,66,68,70,72,74)(H3,67,69,71,73,75).
What are the key properties of 1,3-bis[2-(3-fluoro-4-morpholin-4-ylanilino)-4-[[4-(hydroxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-bis(4-fluorophenyl)propan-2-one?
1,3-bis[2-(3-fluoro-4-morpholin-4-ylanilino)-4-[[4-(hydroxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-bis(4-fluorophenyl)propan-2-one has a molecular weight of 1123.27 g/mol, XLogP of 10.41, 18 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[2-(3-fluoro-4-morpholin-4-ylanilino)-4-[[4-(hydroxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-bis(4-fluorophenyl)propan-2-one is sourced from PubChem (CID 175868407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).