N-[4-[5-ethoxy-4-(4-hydroxypiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide

C23H29N7O3S — CID 122635366

IUPACN-[4-[5-ethoxy-4-(4-hydroxypiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide
SMILESCCOc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(NC(C)=O)cc2)nc1N1CCC(O)CC1
InChIInChI=1S/C23H29N7O3S/c1-4-33-20-21(25-19-13-14(2)28-29-19)26-23(27-22(20)30-11-9-17(32)10-12-30)34-18-7-5-16(6-8-18)24-15(3)31/h5-8,13,17,32H,4,9-12H2,1-3H3,(H,24,31)(H2,25,26,27,28,29)
InChIKeyUEIQWGBBKQCJBY-UHFFFAOYSA-N
MW483.60 g/mol
LogP3.72
Rot. Bonds8

About N-[4-[5-ethoxy-4-(4-hydroxypiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide

N-[4-[5-ethoxy-4-(4-hydroxypiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide (PubChem CID 122635366) has the molecular formula C23H29N7O3S and a molecular weight of 483.60 g/mol. Its IUPAC name is N-[4-[5-ethoxy-4-(4-hydroxypiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[5-ethoxy-4-(4-hydroxypiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide
PubChem CID122635366
Molecular FormulaC23H29N7O3S
Molecular Weight483.60 g/mol
Exact Mass483.21
IUPAC NameN-[4-[5-ethoxy-4-(4-hydroxypiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide
SMILESCCOc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(NC(C)=O)cc2)nc1N1CCC(O)CC1
InChIInChI=1S/C23H29N7O3S/c1-4-33-20-21(25-19-13-14(2)28-29-19)26-23(27-22(20)30-11-9-17(32)10-12-30)34-18-7-5-16(6-8-18)24-15(3)31/h5-8,13,17,32H,4,9-12H2,1-3H3,(H,24,31)(H2,25,26,27,28,29)
InChIKeyUEIQWGBBKQCJBY-UHFFFAOYSA-N
XLogP3.72
TPSA128.29 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.60
LogP ≤ 53.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

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-[4-(4-aminopiperidin-1-yl)-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide
CID 122635358
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
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-(dimethylamino)-5-ethoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide
CID 134363388
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
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-[4-(4-hydroxy-4-methylpiperidin-1-yl)-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide
CID 122635404
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
N-[4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]sulfanylphenyl]cyclopentanecarboxamide
CID 122625404
1-cyclopropyl-2-[4-[5-ethoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone
CID 157475242

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-ethoxy-4-(4-hydroxypiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide?
The IUPAC name of N-[4-[5-ethoxy-4-(4-hydroxypiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide (CID 122635366) is N-[4-[5-ethoxy-4-(4-hydroxypiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide.
What is the SMILES notation for N-[4-[5-ethoxy-4-(4-hydroxypiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide?
The canonical SMILES for N-[4-[5-ethoxy-4-(4-hydroxypiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide is CCOc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(NC(C)=O)cc2)nc1N1CCC(O)CC1.
What is the InChIKey of N-[4-[5-ethoxy-4-(4-hydroxypiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide?
The InChIKey is UEIQWGBBKQCJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O3S/c1-4-33-20-21(25-19-13-14(2)28-29-19)26-23(27-22(20)30-11-9-17(32)10-12-30)34-18-7-5-16(6-8-18)24-15(3)31/h5-8,13,17,32H,4,9-12H2,1-3H3,(H,24,31)(H2,25,26,27,28,29).
What are the key properties of N-[4-[5-ethoxy-4-(4-hydroxypiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide?
N-[4-[5-ethoxy-4-(4-hydroxypiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide has a molecular weight of 483.60 g/mol, XLogP of 3.72, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-ethoxy-4-(4-hydroxypiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide is sourced from PubChem (CID 122635366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).