N-[4-[4-(diethylamino)-5-ethoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopentanecarboxamide

C53H72N16O4S2 — CID 122625493

IUPACN-[4-[4-(diethylamino)-5-ethoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopentanecarboxamide
SMILESCCOc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(NC(=O)C3CC3)cc2)nc1N(CC)CC.COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(NC(=O)C3CCCC3)cc2)nc1N1CCN(CCN(C)C)CC1
InChIInChI=1S/C29H41N9O2S.C24H31N7O2S/c1-20-19-24(35-34-20)31-26-25(40-4)27(38-17-15-37(16-18-38)14-13-36(2)3)33-29(32-26)41-23-11-9-22(10-12-23)30-28(39)21-7-5-6-8-21;1-5-31(6-2)22-20(33-7-3)21(26-19-14-15(4)29-30-19)27-24(28-22)34-18-12-10-17(11-13-18)25-23(32)16-8-9-16/h9-12,19,21H,5-8,13-18H2,1-4H3,(H,30,39)(H2,31,32,33,34,35);10-14,16H,5-9H2,1-4H3,(H,25,32)(H2,26,27,28,29,30)
InChIKeyZJDOUJBLMFEDGR-UHFFFAOYSA-N
MW1061.40 g/mol
LogP9.22
Rot. Bonds22

About N-[4-[4-(diethylamino)-5-ethoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopentanecarboxamide

N-[4-[4-(diethylamino)-5-ethoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopentanecarboxamide (PubChem CID 122625493) has the molecular formula C53H72N16O4S2 and a molecular weight of 1061.40 g/mol. Its IUPAC name is N-[4-[4-(diethylamino)-5-ethoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[4-[4-(diethylamino)-5-ethoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopentanecarboxamide
PubChem CID122625493
Molecular FormulaC53H72N16O4S2
Molecular Weight1061.40 g/mol
Exact Mass1060.54
IUPAC NameN-[4-[4-(diethylamino)-5-ethoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopentanecarboxamide
SMILESCCOc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(NC(=O)C3CC3)cc2)nc1N(CC)CC.COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(NC(=O)C3CCCC3)cc2)nc1N1CCN(CCN(C)C)CC1
InChIInChI=1S/C29H41N9O2S.C24H31N7O2S/c1-20-19-24(35-34-20)31-26-25(40-4)27(38-17-15-37(16-18-38)14-13-36(2)3)33-29(32-26)41-23-11-9-22(10-12-23)30-28(39)21-7-5-6-8-21;1-5-31(6-2)22-20(33-7-3)21(26-19-14-15(4)29-30-19)27-24(28-22)34-18-12-10-17(11-13-18)25-23(32)16-8-9-16/h9-12,19,21H,5-8,13-18H2,1-4H3,(H,30,39)(H2,31,32,33,34,35);10-14,16H,5-9H2,1-4H3,(H,25,32)(H2,26,27,28,29,30)
InChIKeyZJDOUJBLMFEDGR-UHFFFAOYSA-N
XLogP9.22
TPSA222.60 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds22
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001061.40
LogP ≤ 59.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Analyze N-[4-[4-(diethylamino)-5-ethoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopentanecarboxamide with MolForge

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Related Compounds

N-[4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]sulfanylphenyl]cyclopentanecarboxamide
CID 122625404
N-[4-[4-[4-[2-(dimethylamino)acetyl]piperidin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 155383128
1-[4-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one
CID 161377369
4-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-N,N-dimethylbenzamide
CID 134363361
6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-nitrophenyl)sulfanylpyrimidin-4-amine
CID 122635304
6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-methylsulfonylphenyl)sulfanylpyrimidin-4-amine
CID 122625467
N-[4-[5-methoxy-4-[2-methoxyethyl(methyl)amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 122625471
N-[4-[5-methoxy-4-[4-[2-(methylamino)ethyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide
CID 134363606
N-[4-[5-ethyl-4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 134363508
2-[1-[2-(4-acetamidophenyl)sulfanyl-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperidin-4-yl]-N,N-dimethylacetamide
CID 134363206
1-cyclopropyl-2-[4-[4-(diethylamino)-5-ethoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone
CID 147066503
N-[4-[5-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperidin-1-ylpyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 122625482

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(diethylamino)-5-ethoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopentanecarboxamide?
The IUPAC name of N-[4-[4-(diethylamino)-5-ethoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopentanecarboxamide (CID 122625493) is N-[4-[4-(diethylamino)-5-ethoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[4-[4-(diethylamino)-5-ethoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopentanecarboxamide?
The canonical SMILES for N-[4-[4-(diethylamino)-5-ethoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopentanecarboxamide is CCOc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(NC(=O)C3CC3)cc2)nc1N(CC)CC.COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(NC(=O)C3CCCC3)cc2)nc1N1CCN(CCN(C)C)CC1.
What is the InChIKey of N-[4-[4-(diethylamino)-5-ethoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopentanecarboxamide?
The InChIKey is ZJDOUJBLMFEDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N9O2S.C24H31N7O2S/c1-20-19-24(35-34-20)31-26-25(40-4)27(38-17-15-37(16-18-38)14-13-36(2)3)33-29(32-26)41-23-11-9-22(10-12-23)30-28(39)21-7-5-6-8-21;1-5-31(6-2)22-20(33-7-3)21(26-19-14-15(4)29-30-19)27-24(28-22)34-18-12-10-17(11-13-18)25-23(32)16-8-9-16/h9-12,19,21H,5-8,13-18H2,1-4H3,(H,30,39)(H2,31,32,33,34,35);10-14,16H,5-9H2,1-4H3,(H,25,32)(H2,26,27,28,29,30).
What are the key properties of N-[4-[4-(diethylamino)-5-ethoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopentanecarboxamide?
N-[4-[4-(diethylamino)-5-ethoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopentanecarboxamide has a molecular weight of 1061.40 g/mol, XLogP of 9.22, 22 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(diethylamino)-5-ethoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopentanecarboxamide is sourced from PubChem (CID 122625493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).