N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide

C28H36N8OS — CID 25072124

IUPACN-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide
SMILESCCC(=O)Nc1ccc(Sc2nc(Nc3cc(C4CC4)[nH]n3)cc(N3CCC(N4CCCC4)CC3)n2)cc1
InChIInChI=1S/C28H36N8OS/c1-2-27(37)29-20-7-9-22(10-8-20)38-28-31-24(30-25-17-23(33-34-25)19-5-6-19)18-26(32-28)36-15-11-21(12-16-36)35-13-3-4-14-35/h7-10,17-19,21H,2-6,11-16H2,1H3,(H,29,37)(H2,30,31,32,33,34)
InChIKeyDNFIXIZAPLQYER-UHFFFAOYSA-N
MW532.72 g/mol
LogP5.39
Rot. Bonds9

About N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide

N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide (PubChem CID 25072124) has the molecular formula C28H36N8OS and a molecular weight of 532.72 g/mol. Its IUPAC name is N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide.

Molecular Properties

Compound NameN-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide
PubChem CID25072124
Molecular FormulaC28H36N8OS
Molecular Weight532.72 g/mol
Exact Mass532.27
IUPAC NameN-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide
SMILESCCC(=O)Nc1ccc(Sc2nc(Nc3cc(C4CC4)[nH]n3)cc(N3CCC(N4CCCC4)CC3)n2)cc1
InChIInChI=1S/C28H36N8OS/c1-2-27(37)29-20-7-9-22(10-8-20)38-28-31-24(30-25-17-23(33-34-25)19-5-6-19)18-26(32-28)36-15-11-21(12-16-36)35-13-3-4-14-35/h7-10,17-19,21H,2-6,11-16H2,1H3,(H,29,37)(H2,30,31,32,33,34)
InChIKeyDNFIXIZAPLQYER-UHFFFAOYSA-N
XLogP5.39
TPSA102.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.72
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide?
The IUPAC name of N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide (CID 25072124) is N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide.
What is the SMILES notation for N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide?
The canonical SMILES for N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide is CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C4CC4)[nH]n3)cc(N3CCC(N4CCCC4)CC3)n2)cc1.
What is the InChIKey of N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide?
The InChIKey is DNFIXIZAPLQYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N8OS/c1-2-27(37)29-20-7-9-22(10-8-20)38-28-31-24(30-25-17-23(33-34-25)19-5-6-19)18-26(32-28)36-15-11-21(12-16-36)35-13-3-4-14-35/h7-10,17-19,21H,2-6,11-16H2,1H3,(H,29,37)(H2,30,31,32,33,34).
What are the key properties of N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide?
N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide has a molecular weight of 532.72 g/mol, XLogP of 5.39, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide is sourced from PubChem (CID 25072124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).