6-[4-amino-7,7a-dimethyl-6-[4-(2-methylprop-2-enoylamino)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-5-yl]-N-[2-[[16-amino-5-ethynyl-3,11-difluoro-14-methyl-10-(4-methylpyrimidin-2-yl)oxy-4,17,19,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,10,12,15,17,19-nonaen-21-yl]methyl]cyclopropyl]-1H-indazole-3-carboxamide

C55H47F2N15O3 — CID 155723139

IUPAC6-[4-amino-7,7a-dimethyl-6-[4-(2-methylprop-2-enoylamino)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-5-yl]-N-[2-[[16-amino-5-ethynyl-3,11-difluoro-14-methyl-10-(4-methylpyrimidin-2-yl)oxy-4,17,19,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,10,12,15,17,19-nonaen-21-yl]methyl]cyclopropyl]-1H-indazole-3-carboxamide
SMILESC#Cc1cc2c(c(F)n1)C1N(CC3CC3NC(=O)c3n[nH]c4cc(C5=C(c6ccc(NC(=O)C(=C)C)cc6)N(C)C6(C)N=CNC(N)=C56)ccc34)c3ncnc(N)c3C1(C)c1cc(F)c(Oc3nccc(C)n3)cc1-2
InChIInChI=1S/C55H47F2N15O3/c1-8-30-19-34-33-20-39(75-53-60-16-15-26(4)65-53)36(56)21-35(33)54(5)43-49(59)61-23-63-50(43)72(46(54)41(34)47(57)66-30)22-29-18-37(29)68-52(74)44-32-14-11-28(17-38(32)69-70-44)40-42-48(58)62-24-64-55(42,6)71(7)45(40)27-9-12-31(13-10-27)67-51(73)25(2)3/h1,9-17,19-21,23-24,29,37,46H,2,18,22,58H2,3-7H3,(H,62,64)(H,67,73)(H,68,74)(H,69,70)(H2,59,61,63)
InChIKeyHEPJDHSICJKSEY-UHFFFAOYSA-N
MW1004.08 g/mol
LogP6.99
Rot. Bonds10

About 6-[4-amino-7,7a-dimethyl-6-[4-(2-methylprop-2-enoylamino)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-5-yl]-N-[2-[[16-amino-5-ethynyl-3,11-difluoro-14-methyl-10-(4-methylpyrimidin-2-yl)oxy-4,17,19,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,10,12,15,17,19-nonaen-21-yl]methyl]cyclopropyl]-1H-indazole-3-carboxamide

6-[4-amino-7,7a-dimethyl-6-[4-(2-methylprop-2-enoylamino)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-5-yl]-N-[2-[[16-amino-5-ethynyl-3,11-difluoro-14-methyl-10-(4-methylpyrimidin-2-yl)oxy-4,17,19,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,10,12,15,17,19-nonaen-21-yl]methyl]cyclopropyl]-1H-indazole-3-carboxamide (PubChem CID 155723139) has the molecular formula C55H47F2N15O3 and a molecular weight of 1004.08 g/mol. Its IUPAC name is 6-[4-amino-7,7a-dimethyl-6-[4-(2-methylprop-2-enoylamino)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-5-yl]-N-[2-[[16-amino-5-ethynyl-3,11-difluoro-14-methyl-10-(4-methylpyrimidin-2-yl)oxy-4,17,19,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,10,12,15,17,19-nonaen-21-yl]methyl]cyclopropyl]-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name6-[4-amino-7,7a-dimethyl-6-[4-(2-methylprop-2-enoylamino)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-5-yl]-N-[2-[[16-amino-5-ethynyl-3,11-difluoro-14-methyl-10-(4-methylpyrimidin-2-yl)oxy-4,17,19,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,10,12,15,17,19-nonaen-21-yl]methyl]cyclopropyl]-1H-indazole-3-carboxamide
PubChem CID155723139
Molecular FormulaC55H47F2N15O3
Molecular Weight1004.08 g/mol
Exact Mass1003.40
IUPAC Name6-[4-amino-7,7a-dimethyl-6-[4-(2-methylprop-2-enoylamino)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-5-yl]-N-[2-[[16-amino-5-ethynyl-3,11-difluoro-14-methyl-10-(4-methylpyrimidin-2-yl)oxy-4,17,19,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,10,12,15,17,19-nonaen-21-yl]methyl]cyclopropyl]-1H-indazole-3-carboxamide
SMILESC#Cc1cc2c(c(F)n1)C1N(CC3CC3NC(=O)c3n[nH]c4cc(C5=C(c6ccc(NC(=O)C(=C)C)cc6)N(C)C6(C)N=CNC(N)=C56)ccc34)c3ncnc(N)c3C1(C)c1cc(F)c(Oc3nccc(C)n3)cc1-2
InChIInChI=1S/C55H47F2N15O3/c1-8-30-19-34-33-20-39(75-53-60-16-15-26(4)65-53)36(56)21-35(33)54(5)43-49(59)61-23-63-50(43)72(46(54)41(34)47(57)66-30)22-29-18-37(29)68-52(74)44-32-14-11-28(17-38(32)69-70-44)40-42-48(58)62-24-64-55(42,6)71(7)45(40)27-9-12-31(13-10-27)67-51(73)25(2)3/h1,9-17,19-21,23-24,29,37,46H,2,18,22,58H2,3-7H3,(H,62,64)(H,67,73)(H,68,74)(H,69,70)(H2,59,61,63)
InChIKeyHEPJDHSICJKSEY-UHFFFAOYSA-N
XLogP6.99
TPSA243.47 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001004.08
LogP ≤ 56.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 6-[4-amino-7,7a-dimethyl-6-[4-(2-methylprop-2-enoylamino)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-5-yl]-N-[2-[[16-amino-5-ethynyl-3,11-difluoro-14-methyl-10-(4-methylpyrimidin-2-yl)oxy-4,17,19,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,10,12,15,17,19-nonaen-21-yl]methyl]cyclopropyl]-1H-indazole-3-carboxamide with MolForge

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Related Compounds

7-[(2-methylimidazol-1-yl)methyl]-2-[[3-(5-methyl-1H-indazol-4-yl)-5-(trifluoromethoxy)phenyl]methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 153572430
N-[2-[[16-amino-5-ethynyl-3,11-difluoro-10-(4-methylpyrimidin-2-yl)oxy-4,17,19,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-21-yl]methyl]cyclopropyl]-6-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-1H-indazole-3-carboxamide
CID 155309482
3-[6-[7-[[1-[6-[5-(1-cyclopropylethoxy)-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]methoxy]-2-azaspiro[3.5]nonan-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
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5-[4-[[4-[[1-[5-fluoro-4-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2-oxopiperidin-3-yl)isoindole-1,3-dione
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(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-[4-[[6-[[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]amino]-1-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-methylamino]cycloheptyl]oxy-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 169868324
9,9-dimethyl-15-(6-methylidene-2-oxopiperidin-3-yl)-7-[[7-[5-[(6S)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyrimidin-2-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-11-oxa-7,15-diazatricyclo[10.7.0.013,17]nonadeca-1(12),13(17),18-trien-16-one
CID 170728327
4-[4-[[6-cyclopropyl-4-(4-ethylpiperazin-1-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-1-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)pyrazole-3-carbaldehyde
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1-(cyclopropylmethyl)-N-[3-[1-[4-[1-(cyclopropylmethyl)-3-[2-(dimethylamino)ethyl-[(3-methoxyphenyl)methyl]carbamoyl]-2H-indazol-1-ium-6-yl]pyrazol-1-yl]propan-2-ylcarbamoyl]phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indazole-3-carboxamide
CID 123179112
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CID 144176625
1-(cyclopropylmethyl)-N-[3-(propan-2-ylcarbamoyl)phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indazole-3-carboxamide;N-[(3-methoxyphenyl)methyl]-1-propyl-6-(1H-pyrazol-4-yl)indazole-3-carboxamide
CID 144176627
(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)-2H-indazol-4-yl]acetyl]-N-[(4-methoxyphenyl)methyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
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(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)-2H-indazol-4-yl]acetyl]-N-[(3-methoxyphenyl)methyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 6-[4-amino-7,7a-dimethyl-6-[4-(2-methylprop-2-enoylamino)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-5-yl]-N-[2-[[16-amino-5-ethynyl-3,11-difluoro-14-methyl-10-(4-methylpyrimidin-2-yl)oxy-4,17,19,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,10,12,15,17,19-nonaen-21-yl]methyl]cyclopropyl]-1H-indazole-3-carboxamide?
The IUPAC name of 6-[4-amino-7,7a-dimethyl-6-[4-(2-methylprop-2-enoylamino)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-5-yl]-N-[2-[[16-amino-5-ethynyl-3,11-difluoro-14-methyl-10-(4-methylpyrimidin-2-yl)oxy-4,17,19,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,10,12,15,17,19-nonaen-21-yl]methyl]cyclopropyl]-1H-indazole-3-carboxamide (CID 155723139) is 6-[4-amino-7,7a-dimethyl-6-[4-(2-methylprop-2-enoylamino)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-5-yl]-N-[2-[[16-amino-5-ethynyl-3,11-difluoro-14-methyl-10-(4-methylpyrimidin-2-yl)oxy-4,17,19,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,10,12,15,17,19-nonaen-21-yl]methyl]cyclopropyl]-1H-indazole-3-carboxamide.
What is the SMILES notation for 6-[4-amino-7,7a-dimethyl-6-[4-(2-methylprop-2-enoylamino)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-5-yl]-N-[2-[[16-amino-5-ethynyl-3,11-difluoro-14-methyl-10-(4-methylpyrimidin-2-yl)oxy-4,17,19,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,10,12,15,17,19-nonaen-21-yl]methyl]cyclopropyl]-1H-indazole-3-carboxamide?
The canonical SMILES for 6-[4-amino-7,7a-dimethyl-6-[4-(2-methylprop-2-enoylamino)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-5-yl]-N-[2-[[16-amino-5-ethynyl-3,11-difluoro-14-methyl-10-(4-methylpyrimidin-2-yl)oxy-4,17,19,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,10,12,15,17,19-nonaen-21-yl]methyl]cyclopropyl]-1H-indazole-3-carboxamide is C#Cc1cc2c(c(F)n1)C1N(CC3CC3NC(=O)c3n[nH]c4cc(C5=C(c6ccc(NC(=O)C(=C)C)cc6)N(C)C6(C)N=CNC(N)=C56)ccc34)c3ncnc(N)c3C1(C)c1cc(F)c(Oc3nccc(C)n3)cc1-2.
What is the InChIKey of 6-[4-amino-7,7a-dimethyl-6-[4-(2-methylprop-2-enoylamino)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-5-yl]-N-[2-[[16-amino-5-ethynyl-3,11-difluoro-14-methyl-10-(4-methylpyrimidin-2-yl)oxy-4,17,19,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,10,12,15,17,19-nonaen-21-yl]methyl]cyclopropyl]-1H-indazole-3-carboxamide?
The InChIKey is HEPJDHSICJKSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H47F2N15O3/c1-8-30-19-34-33-20-39(75-53-60-16-15-26(4)65-53)36(56)21-35(33)54(5)43-49(59)61-23-63-50(43)72(46(54)41(34)47(57)66-30)22-29-18-37(29)68-52(74)44-32-14-11-28(17-38(32)69-70-44)40-42-48(58)62-24-64-55(42,6)71(7)45(40)27-9-12-31(13-10-27)67-51(73)25(2)3/h1,9-17,19-21,23-24,29,37,46H,2,18,22,58H2,3-7H3,(H,62,64)(H,67,73)(H,68,74)(H,69,70)(H2,59,61,63).
What are the key properties of 6-[4-amino-7,7a-dimethyl-6-[4-(2-methylprop-2-enoylamino)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-5-yl]-N-[2-[[16-amino-5-ethynyl-3,11-difluoro-14-methyl-10-(4-methylpyrimidin-2-yl)oxy-4,17,19,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,10,12,15,17,19-nonaen-21-yl]methyl]cyclopropyl]-1H-indazole-3-carboxamide?
6-[4-amino-7,7a-dimethyl-6-[4-(2-methylprop-2-enoylamino)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-5-yl]-N-[2-[[16-amino-5-ethynyl-3,11-difluoro-14-methyl-10-(4-methylpyrimidin-2-yl)oxy-4,17,19,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,10,12,15,17,19-nonaen-21-yl]methyl]cyclopropyl]-1H-indazole-3-carboxamide has a molecular weight of 1004.08 g/mol, XLogP of 6.99, 10 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-amino-7,7a-dimethyl-6-[4-(2-methylprop-2-enoylamino)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-5-yl]-N-[2-[[16-amino-5-ethynyl-3,11-difluoro-14-methyl-10-(4-methylpyrimidin-2-yl)oxy-4,17,19,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,10,12,15,17,19-nonaen-21-yl]methyl]cyclopropyl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 155723139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).