N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-morpholin-4-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]-2-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-(propanoylamino)phenyl]sulfanylpyrimidin-4-yl]amino]piperidin-1-yl]cyclopropane-1-carboxamide

C46H56N16O3S2 — CID 142845374

IUPACN-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-morpholin-4-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]-2-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-(propanoylamino)phenyl]sulfanylpyrimidin-4-yl]amino]piperidin-1-yl]cyclopropane-1-carboxamide
SMILESCCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(NC3CCN(C4CC4C(=O)Nc4ccc(Sc5nc(NCCN6CCOCC6)cc(Nc6cc(C)[nH]n6)n5)cc4)CC3)n2)cc1
InChIInChI=1S/C46H56N16O3S2/c1-4-43(63)49-30-5-9-33(10-6-30)67-46-54-38(27-40(56-46)52-42-24-29(3)58-60-42)48-32-13-16-62(17-14-32)36-25-35(36)44(64)50-31-7-11-34(12-8-31)66-45-53-37(47-15-18-61-19-21-65-22-20-61)26-39(55-45)51-41-23-28(2)57-59-41/h5-12,23-24,26-27,32,35-36H,4,13-22,25H2,1-3H3,(H,49,63)(H,50,64)(H3,47,51,53,55,57,59)(H3,48,52,54,56,58,60)
InChIKeyKNSWGBCPQMODHO-UHFFFAOYSA-N
MW945.20 g/mol
LogP7.12
Rot. Bonds19

About N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-morpholin-4-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]-2-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-(propanoylamino)phenyl]sulfanylpyrimidin-4-yl]amino]piperidin-1-yl]cyclopropane-1-carboxamide

N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-morpholin-4-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]-2-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-(propanoylamino)phenyl]sulfanylpyrimidin-4-yl]amino]piperidin-1-yl]cyclopropane-1-carboxamide (PubChem CID 142845374) has the molecular formula C46H56N16O3S2 and a molecular weight of 945.20 g/mol. Its IUPAC name is N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-morpholin-4-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]-2-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-(propanoylamino)phenyl]sulfanylpyrimidin-4-yl]amino]piperidin-1-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-morpholin-4-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]-2-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-(propanoylamino)phenyl]sulfanylpyrimidin-4-yl]amino]piperidin-1-yl]cyclopropane-1-carboxamide
PubChem CID142845374
Molecular FormulaC46H56N16O3S2
Molecular Weight945.20 g/mol
Exact Mass944.42
IUPAC NameN-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-morpholin-4-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]-2-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-(propanoylamino)phenyl]sulfanylpyrimidin-4-yl]amino]piperidin-1-yl]cyclopropane-1-carboxamide
SMILESCCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(NC3CCN(C4CC4C(=O)Nc4ccc(Sc5nc(NCCN6CCOCC6)cc(Nc6cc(C)[nH]n6)n5)cc4)CC3)n2)cc1
InChIInChI=1S/C46H56N16O3S2/c1-4-43(63)49-30-5-9-33(10-6-30)67-46-54-38(27-40(56-46)52-42-24-29(3)58-60-42)48-32-13-16-62(17-14-32)36-25-35(36)44(64)50-31-7-11-34(12-8-31)66-45-53-37(47-15-18-61-19-21-65-22-20-61)26-39(55-45)51-41-23-28(2)57-59-41/h5-12,23-24,26-27,32,35-36H,4,13-22,25H2,1-3H3,(H,49,63)(H,50,64)(H3,47,51,53,55,57,59)(H3,48,52,54,56,58,60)
InChIKeyKNSWGBCPQMODHO-UHFFFAOYSA-N
XLogP7.12
TPSA230.95 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds19
Heavy Atoms67
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500945.20
LogP ≤ 57.12
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Analyze N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-morpholin-4-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]-2-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-(propanoylamino)phenyl]sulfanylpyrimidin-4-yl]amino]piperidin-1-yl]cyclopropane-1-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

Tozasertib
CID 5494449
N-(4-(4-(4-cyclopropylpiperazin-1-yl)-6-(5-methyl-1H-pyrazol-3-ylamino)pyrimidin-2-ylthio)phenyl)propionamide
CID 10412796
N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 10003961
N-(4-(4-(5-methyl-1H-pyrazol-3-ylamino)-6-morpholinopyrimidin-2-ylthio)phenyl)propionamide
CID 10094732
N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[(2-morpholin-4-ylacetyl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 56671934
N-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]sulfanyl]phenyl]cyclopropanecarboxamide
CID 68099015
2-(4-(2-(4-(Cyclopropanecarboxamido)phenylthio)-6-(5-methyl-1H-pyrazol-3-ylamino)pyrimidin-4-yl)piperazin-1-yl)acetic acid
CID 42640796
N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperidin-1-ylpyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 137642788
N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]cyclohexanecarboxamide
CID 137646861
Tozasertib N-oxide, (piperazine-N-oxide)-
CID 10028135
Desmethyltozasertib
CID 10321534
N-[4-[5-methoxy-4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 134363320

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-morpholin-4-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]-2-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-(propanoylamino)phenyl]sulfanylpyrimidin-4-yl]amino]piperidin-1-yl]cyclopropane-1-carboxamide?
The IUPAC name of N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-morpholin-4-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]-2-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-(propanoylamino)phenyl]sulfanylpyrimidin-4-yl]amino]piperidin-1-yl]cyclopropane-1-carboxamide (CID 142845374) is N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-morpholin-4-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]-2-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-(propanoylamino)phenyl]sulfanylpyrimidin-4-yl]amino]piperidin-1-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-morpholin-4-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]-2-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-(propanoylamino)phenyl]sulfanylpyrimidin-4-yl]amino]piperidin-1-yl]cyclopropane-1-carboxamide?
The canonical SMILES for N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-morpholin-4-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]-2-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-(propanoylamino)phenyl]sulfanylpyrimidin-4-yl]amino]piperidin-1-yl]cyclopropane-1-carboxamide is CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(NC3CCN(C4CC4C(=O)Nc4ccc(Sc5nc(NCCN6CCOCC6)cc(Nc6cc(C)[nH]n6)n5)cc4)CC3)n2)cc1.
What is the InChIKey of N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-morpholin-4-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]-2-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-(propanoylamino)phenyl]sulfanylpyrimidin-4-yl]amino]piperidin-1-yl]cyclopropane-1-carboxamide?
The InChIKey is KNSWGBCPQMODHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H56N16O3S2/c1-4-43(63)49-30-5-9-33(10-6-30)67-46-54-38(27-40(56-46)52-42-24-29(3)58-60-42)48-32-13-16-62(17-14-32)36-25-35(36)44(64)50-31-7-11-34(12-8-31)66-45-53-37(47-15-18-61-19-21-65-22-20-61)26-39(55-45)51-41-23-28(2)57-59-41/h5-12,23-24,26-27,32,35-36H,4,13-22,25H2,1-3H3,(H,49,63)(H,50,64)(H3,47,51,53,55,57,59)(H3,48,52,54,56,58,60).
What are the key properties of N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-morpholin-4-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]-2-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-(propanoylamino)phenyl]sulfanylpyrimidin-4-yl]amino]piperidin-1-yl]cyclopropane-1-carboxamide?
N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-morpholin-4-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]-2-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-(propanoylamino)phenyl]sulfanylpyrimidin-4-yl]amino]piperidin-1-yl]cyclopropane-1-carboxamide has a molecular weight of 945.20 g/mol, XLogP of 7.12, 19 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-morpholin-4-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]-2-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-(propanoylamino)phenyl]sulfanylpyrimidin-4-yl]amino]piperidin-1-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 142845374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).