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

C52H58N16O2S2 — CID 142845395

IUPACN-[4-[4-(4-benzylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-[[(2S,6R)-4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]-6-methylpiperazin-2-yl]methyl]cyclopropane-1-carboxamide
SMILESCc1cc(Nc2cc(N3CCN(Cc4ccccc4)CC3)nc(Sc3ccc(NC(=O)C4CC4C[C@H]4CN(c5cc(Nc6ccn[nH]6)nc(Sc6ccc(NC(=O)C7CC7)cc6)n5)C[C@@H](C)N4)cc3)n2)n[nH]1
InChIInChI=1S/C52H58N16O2S2/c1-32-24-46(65-63-32)58-45-27-47(67-22-20-66(21-23-67)30-34-6-4-3-5-7-34)61-51(60-45)71-41-16-12-38(13-17-41)56-50(70)42-26-36(42)25-39-31-68(29-33(2)54-39)48-28-44(57-43-18-19-53-64-43)59-52(62-48)72-40-14-10-37(11-15-40)55-49(69)35-8-9-35/h3-7,10-19,24,27-28,33,35-36,39,42,54H,8-9,20-23,25-26,29-31H2,1-2H3,(H,55,69)(H,56,70)(H2,53,57,59,62,64)(H2,58,60,61,63,65)/t33-,36?,39+,42?/m1/s1
InChIKeyOHPJSYCMPKODLH-WTXKSUFASA-N
MW1003.28 g/mol
LogP8.31
Rot. Bonds18

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

N-[4-[4-(4-benzylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-[[(2S,6R)-4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]-6-methylpiperazin-2-yl]methyl]cyclopropane-1-carboxamide (PubChem CID 142845395) has the molecular formula C52H58N16O2S2 and a molecular weight of 1003.28 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,6R)-4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]-6-methylpiperazin-2-yl]methyl]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,6R)-4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]-6-methylpiperazin-2-yl]methyl]cyclopropane-1-carboxamide
PubChem CID142845395
Molecular FormulaC52H58N16O2S2
Molecular Weight1003.28 g/mol
Exact Mass1002.44
IUPAC NameN-[4-[4-(4-benzylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-[[(2S,6R)-4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]-6-methylpiperazin-2-yl]methyl]cyclopropane-1-carboxamide
SMILESCc1cc(Nc2cc(N3CCN(Cc4ccccc4)CC3)nc(Sc3ccc(NC(=O)C4CC4C[C@H]4CN(c5cc(Nc6ccn[nH]6)nc(Sc6ccc(NC(=O)C7CC7)cc6)n5)C[C@@H](C)N4)cc3)n2)n[nH]1
InChIInChI=1S/C52H58N16O2S2/c1-32-24-46(65-63-32)58-45-27-47(67-22-20-66(21-23-67)30-34-6-4-3-5-7-34)61-51(60-45)71-41-16-12-38(13-17-41)56-50(70)42-26-36(42)25-39-31-68(29-33(2)54-39)48-28-44(57-43-18-19-53-64-43)59-52(62-48)72-40-14-10-37(11-15-40)55-49(69)35-8-9-35/h3-7,10-19,24,27-28,33,35-36,39,42,54H,8-9,20-23,25-26,29-31H2,1-2H3,(H,55,69)(H,56,70)(H2,53,57,59,62,64)(H2,58,60,61,63,65)/t33-,36?,39+,42?/m1/s1
InChIKeyOHPJSYCMPKODLH-WTXKSUFASA-N
XLogP8.31
TPSA212.93 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001003.28
LogP ≤ 58.31
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,6R)-4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]-6-methylpiperazin-2-yl]methyl]cyclopropane-1-carboxamide with MolForge

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Launch Full Analysis

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-(1,3-diaminobut-2-enylideneamino)-6-[4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide;molecular hydrogen
CID 157610106
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-(4,4-difluoropiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-6-[(4-methyl-1H-pyrrol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen
CID 161432024
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-[[(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
N-[4-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 10367188
N-[4-[4-(4-benzylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 11757068

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,6R)-4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]-6-methylpiperazin-2-yl]methyl]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,6R)-4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]-6-methylpiperazin-2-yl]methyl]cyclopropane-1-carboxamide (CID 142845395) is N-[4-[4-(4-benzylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-[[(2S,6R)-4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]-6-methylpiperazin-2-yl]methyl]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,6R)-4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]-6-methylpiperazin-2-yl]methyl]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,6R)-4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]-6-methylpiperazin-2-yl]methyl]cyclopropane-1-carboxamide is Cc1cc(Nc2cc(N3CCN(Cc4ccccc4)CC3)nc(Sc3ccc(NC(=O)C4CC4C[C@H]4CN(c5cc(Nc6ccn[nH]6)nc(Sc6ccc(NC(=O)C7CC7)cc6)n5)C[C@@H](C)N4)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,6R)-4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]-6-methylpiperazin-2-yl]methyl]cyclopropane-1-carboxamide?
The InChIKey is OHPJSYCMPKODLH-WTXKSUFASA-N. The full InChI is InChI=1S/C52H58N16O2S2/c1-32-24-46(65-63-32)58-45-27-47(67-22-20-66(21-23-67)30-34-6-4-3-5-7-34)61-51(60-45)71-41-16-12-38(13-17-41)56-50(70)42-26-36(42)25-39-31-68(29-33(2)54-39)48-28-44(57-43-18-19-53-64-43)59-52(62-48)72-40-14-10-37(11-15-40)55-49(69)35-8-9-35/h3-7,10-19,24,27-28,33,35-36,39,42,54H,8-9,20-23,25-26,29-31H2,1-2H3,(H,55,69)(H,56,70)(H2,53,57,59,62,64)(H2,58,60,61,63,65)/t33-,36?,39+,42?/m1/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,6R)-4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]-6-methylpiperazin-2-yl]methyl]cyclopropane-1-carboxamide?
N-[4-[4-(4-benzylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-[[(2S,6R)-4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]-6-methylpiperazin-2-yl]methyl]cyclopropane-1-carboxamide has a molecular weight of 1003.28 g/mol, XLogP of 8.31, 18 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,6R)-4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]-6-methylpiperazin-2-yl]methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 142845395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).