N-[4-[4-(4-benzylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-[(2S)-3-[[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]-methylamino]-2-(propan-2-ylamino)propyl]cyclopropane-1-carboxamide

C53H62N16O2S2 — CID 142845399

IUPACN-[4-[4-(4-benzylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-[(2S)-3-[[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]-methylamino]-2-(propan-2-ylamino)propyl]cyclopropane-1-carboxamide
SMILESCc1cc(Nc2cc(N3CCN(Cc4ccccc4)CC3)nc(Sc3ccc(NC(=O)C4CC4C[C@@H](CN(C)c4cc(Nc5ccn[nH]5)nc(Sc5ccc(NC(=O)C6CC6)cc5)n4)NC(C)C)cc3)n2)n[nH]1
InChIInChI=1S/C53H62N16O2S2/c1-33(2)55-40(32-67(4)48-29-45(58-44-20-21-54-65-44)60-52(62-48)72-41-16-12-38(13-17-41)56-50(70)36-10-11-36)27-37-28-43(37)51(71)57-39-14-18-42(19-15-39)73-53-61-46(59-47-26-34(3)64-66-47)30-49(63-53)69-24-22-68(23-25-69)31-35-8-6-5-7-9-35/h5-9,12-21,26,29-30,33,36-37,40,43,55H,10-11,22-25,27-28,31-32H2,1-4H3,(H,56,70)(H,57,71)(H2,54,58,60,62,65)(H2,59,61,63,64,66)/t37?,40-,43?/m0/s1
InChIKeyBKUGCYCHYKJJPM-ISSHFZBFSA-N
MW1019.32 g/mol
LogP8.95
Rot. Bonds22

About N-[4-[4-(4-benzylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-[(2S)-3-[[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]-methylamino]-2-(propan-2-ylamino)propyl]cyclopropane-1-carboxamide

N-[4-[4-(4-benzylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-[(2S)-3-[[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]-methylamino]-2-(propan-2-ylamino)propyl]cyclopropane-1-carboxamide (PubChem CID 142845399) has the molecular formula C53H62N16O2S2 and a molecular weight of 1019.32 g/mol. Its IUPAC name is N-[4-[4-(4-benzylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-[(2S)-3-[[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]-methylamino]-2-(propan-2-ylamino)propyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(4-benzylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-[(2S)-3-[[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]-methylamino]-2-(propan-2-ylamino)propyl]cyclopropane-1-carboxamide
PubChem CID142845399
Molecular FormulaC53H62N16O2S2
Molecular Weight1019.32 g/mol
Exact Mass1018.47
IUPAC NameN-[4-[4-(4-benzylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-[(2S)-3-[[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]-methylamino]-2-(propan-2-ylamino)propyl]cyclopropane-1-carboxamide
SMILESCc1cc(Nc2cc(N3CCN(Cc4ccccc4)CC3)nc(Sc3ccc(NC(=O)C4CC4C[C@@H](CN(C)c4cc(Nc5ccn[nH]5)nc(Sc5ccc(NC(=O)C6CC6)cc5)n4)NC(C)C)cc3)n2)n[nH]1
InChIInChI=1S/C53H62N16O2S2/c1-33(2)55-40(32-67(4)48-29-45(58-44-20-21-54-65-44)60-52(62-48)72-41-16-12-38(13-17-41)56-50(70)36-10-11-36)27-37-28-43(37)51(71)57-39-14-18-42(19-15-39)73-53-61-46(59-47-26-34(3)64-66-47)30-49(63-53)69-24-22-68(23-25-69)31-35-8-6-5-7-9-35/h5-9,12-21,26,29-30,33,36-37,40,43,55H,10-11,22-25,27-28,31-32H2,1-4H3,(H,56,70)(H,57,71)(H2,54,58,60,62,65)(H2,59,61,63,64,66)/t37?,40-,43?/m0/s1
InChIKeyBKUGCYCHYKJJPM-ISSHFZBFSA-N
XLogP8.95
TPSA212.93 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms73
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001019.32
LogP ≤ 58.95
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Analyze N-[4-[4-(4-benzylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-[(2S)-3-[[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]-methylamino]-2-(propan-2-ylamino)propyl]cyclopropane-1-carboxamide with MolForge

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Related Compounds

N-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclohexanecarboxamide
CID 137660662
N-[4-[4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclohexanecarboxamide
CID 137637749
N-[4-[[4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]cyclohexanecarboxamide
CID 137649892
N-[4-[4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]-6-piperidin-1-ylpyrimidin-2-yl]sulfanylphenyl]cyclohexanecarboxamide
CID 137651142
N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3-(trifluoromethyl)pyridine-4-carboxamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;molecular hydrogen
CID 158972211
N-[4-[4-(4-tert-butylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 9983139
N-[4-[4-(4-benzylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 9984364
N-[4-[4-(4-benzylpiperazin-1-yl)-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide
CID 9985132
N-[4-[4-(4-propan-2-ylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 10028055
N-[4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 10073704
N-[4-[4-(3-methylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 10095309
N-[4-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 10254414

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-benzylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-[(2S)-3-[[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]-methylamino]-2-(propan-2-ylamino)propyl]cyclopropane-1-carboxamide?
The IUPAC name of N-[4-[4-(4-benzylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-[(2S)-3-[[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]-methylamino]-2-(propan-2-ylamino)propyl]cyclopropane-1-carboxamide (CID 142845399) is N-[4-[4-(4-benzylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-[(2S)-3-[[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]-methylamino]-2-(propan-2-ylamino)propyl]cyclopropane-1-carboxamide.
What is the SMILES notation for N-[4-[4-(4-benzylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-[(2S)-3-[[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]-methylamino]-2-(propan-2-ylamino)propyl]cyclopropane-1-carboxamide?
The canonical SMILES for N-[4-[4-(4-benzylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-[(2S)-3-[[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]-methylamino]-2-(propan-2-ylamino)propyl]cyclopropane-1-carboxamide is Cc1cc(Nc2cc(N3CCN(Cc4ccccc4)CC3)nc(Sc3ccc(NC(=O)C4CC4C[C@@H](CN(C)c4cc(Nc5ccn[nH]5)nc(Sc5ccc(NC(=O)C6CC6)cc5)n4)NC(C)C)cc3)n2)n[nH]1.
What is the InChIKey of N-[4-[4-(4-benzylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-[(2S)-3-[[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]-methylamino]-2-(propan-2-ylamino)propyl]cyclopropane-1-carboxamide?
The InChIKey is BKUGCYCHYKJJPM-ISSHFZBFSA-N. The full InChI is InChI=1S/C53H62N16O2S2/c1-33(2)55-40(32-67(4)48-29-45(58-44-20-21-54-65-44)60-52(62-48)72-41-16-12-38(13-17-41)56-50(70)36-10-11-36)27-37-28-43(37)51(71)57-39-14-18-42(19-15-39)73-53-61-46(59-47-26-34(3)64-66-47)30-49(63-53)69-24-22-68(23-25-69)31-35-8-6-5-7-9-35/h5-9,12-21,26,29-30,33,36-37,40,43,55H,10-11,22-25,27-28,31-32H2,1-4H3,(H,56,70)(H,57,71)(H2,54,58,60,62,65)(H2,59,61,63,64,66)/t37?,40-,43?/m0/s1.
What are the key properties of N-[4-[4-(4-benzylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-[(2S)-3-[[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]-methylamino]-2-(propan-2-ylamino)propyl]cyclopropane-1-carboxamide?
N-[4-[4-(4-benzylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-[(2S)-3-[[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]-methylamino]-2-(propan-2-ylamino)propyl]cyclopropane-1-carboxamide has a molecular weight of 1019.32 g/mol, XLogP of 8.95, 22 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(4-benzylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-[(2S)-3-[[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]-methylamino]-2-(propan-2-ylamino)propyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 142845399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).