2-[4-[2-(4-acetamidophenyl)sulfanyl-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazin-1-yl]acetamide

C23H29N9O3S — CID 134363308

IUPAC2-[4-[2-(4-acetamidophenyl)sulfanyl-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazin-1-yl]acetamide
SMILESCOc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(NC(C)=O)cc2)nc1N1CCN(CC(N)=O)CC1
InChIInChI=1S/C23H29N9O3S/c1-14-12-19(30-29-14)26-21-20(35-3)22(32-10-8-31(9-11-32)13-18(24)34)28-23(27-21)36-17-6-4-16(5-7-17)25-15(2)33/h4-7,12H,8-11,13H2,1-3H3,(H2,24,34)(H,25,33)(H2,26,27,28,29,30)
InChIKeyAPCFPRRUSYKMOG-UHFFFAOYSA-N
MW511.61 g/mol
LogP1.98
Rot. Bonds9

About 2-[4-[2-(4-acetamidophenyl)sulfanyl-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazin-1-yl]acetamide

2-[4-[2-(4-acetamidophenyl)sulfanyl-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazin-1-yl]acetamide (PubChem CID 134363308) has the molecular formula C23H29N9O3S and a molecular weight of 511.61 g/mol. Its IUPAC name is 2-[4-[2-(4-acetamidophenyl)sulfanyl-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazin-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-[2-(4-acetamidophenyl)sulfanyl-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazin-1-yl]acetamide
PubChem CID134363308
Molecular FormulaC23H29N9O3S
Molecular Weight511.61 g/mol
Exact Mass511.21
IUPAC Name2-[4-[2-(4-acetamidophenyl)sulfanyl-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazin-1-yl]acetamide
SMILESCOc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(NC(C)=O)cc2)nc1N1CCN(CC(N)=O)CC1
InChIInChI=1S/C23H29N9O3S/c1-14-12-19(30-29-14)26-21-20(35-3)22(32-10-8-31(9-11-32)13-18(24)34)28-23(27-21)36-17-6-4-16(5-7-17)25-15(2)33/h4-7,12H,8-11,13H2,1-3H3,(H2,24,34)(H,25,33)(H2,26,27,28,29,30)
InChIKeyAPCFPRRUSYKMOG-UHFFFAOYSA-N
XLogP1.98
TPSA154.39 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.61
LogP ≤ 51.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

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-[4-(3,6-dihydro-2H-pyridin-1-yl)-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide
CID 122625474
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
N-[4-[5-methoxy-4-[8-[2-(4-methylpiperazin-1-yl)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide
CID 134363164
N-[4-[4-[8-[2-(azocan-1-yl)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide
CID 122625390
N-[4-[5-ethoxy-4-(4-hydroxypiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide
CID 122635366
1-[4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperidin-1-ylpyrimidin-2-yl]sulfanylphenyl]propan-2-one
CID 160644388
N-[4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]sulfanylphenyl]cyclopentanecarboxamide
CID 122625404
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
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
6-(4-fluoropiperidin-1-yl)-5-methoxy-2-[4-(methylamino)phenyl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
CID 142603936
N-[4-[4-(4-aminopiperidin-1-yl)-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide
CID 122635358

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-acetamidophenyl)sulfanyl-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazin-1-yl]acetamide?
The IUPAC name of 2-[4-[2-(4-acetamidophenyl)sulfanyl-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazin-1-yl]acetamide (CID 134363308) is 2-[4-[2-(4-acetamidophenyl)sulfanyl-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazin-1-yl]acetamide.
What is the SMILES notation for 2-[4-[2-(4-acetamidophenyl)sulfanyl-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazin-1-yl]acetamide?
The canonical SMILES for 2-[4-[2-(4-acetamidophenyl)sulfanyl-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazin-1-yl]acetamide is COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(NC(C)=O)cc2)nc1N1CCN(CC(N)=O)CC1.
What is the InChIKey of 2-[4-[2-(4-acetamidophenyl)sulfanyl-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazin-1-yl]acetamide?
The InChIKey is APCFPRRUSYKMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N9O3S/c1-14-12-19(30-29-14)26-21-20(35-3)22(32-10-8-31(9-11-32)13-18(24)34)28-23(27-21)36-17-6-4-16(5-7-17)25-15(2)33/h4-7,12H,8-11,13H2,1-3H3,(H2,24,34)(H,25,33)(H2,26,27,28,29,30).
What are the key properties of 2-[4-[2-(4-acetamidophenyl)sulfanyl-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazin-1-yl]acetamide?
2-[4-[2-(4-acetamidophenyl)sulfanyl-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazin-1-yl]acetamide has a molecular weight of 511.61 g/mol, XLogP of 1.98, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-acetamidophenyl)sulfanyl-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazin-1-yl]acetamide is sourced from PubChem (CID 134363308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).