N-[4-[4-[4-(2,2-dimethylpyrrolidin-1-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide

C28H38N8OS — CID 25070536

IUPACN-[4-[4-[4-(2,2-dimethylpyrrolidin-1-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide
SMILESCCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCC(N4CCCC4(C)C)CC3)n2)cc1
InChIInChI=1S/C28H38N8OS/c1-5-26(37)29-20-7-9-22(10-8-20)38-27-31-23(30-24-17-19(2)33-34-24)18-25(32-27)35-15-11-21(12-16-35)36-14-6-13-28(36,3)4/h7-10,17-18,21H,5-6,11-16H2,1-4H3,(H,29,37)(H2,30,31,32,33,34)
InChIKeyZPNAHSWEAMNBNG-UHFFFAOYSA-N
MW534.73 g/mol
LogP5.59
Rot. Bonds8

About N-[4-[4-[4-(2,2-dimethylpyrrolidin-1-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide

N-[4-[4-[4-(2,2-dimethylpyrrolidin-1-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide (PubChem CID 25070536) has the molecular formula C28H38N8OS and a molecular weight of 534.73 g/mol. Its IUPAC name is N-[4-[4-[4-(2,2-dimethylpyrrolidin-1-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide.

Molecular Properties

Compound NameN-[4-[4-[4-(2,2-dimethylpyrrolidin-1-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide
PubChem CID25070536
Molecular FormulaC28H38N8OS
Molecular Weight534.73 g/mol
Exact Mass534.29
IUPAC NameN-[4-[4-[4-(2,2-dimethylpyrrolidin-1-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide
SMILESCCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCC(N4CCCC4(C)C)CC3)n2)cc1
InChIInChI=1S/C28H38N8OS/c1-5-26(37)29-20-7-9-22(10-8-20)38-27-31-23(30-24-17-19(2)33-34-24)18-25(32-27)35-15-11-21(12-16-35)36-14-6-13-28(36,3)4/h7-10,17-18,21H,5-6,11-16H2,1-4H3,(H,29,37)(H2,30,31,32,33,34)
InChIKeyZPNAHSWEAMNBNG-UHFFFAOYSA-N
XLogP5.59
TPSA102.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.73
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[4-[4-[4-(2,2-dimethylpyrrolidin-1-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[4-(2,2-dimethylpyrrolidin-1-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide?
The IUPAC name of N-[4-[4-[4-(2,2-dimethylpyrrolidin-1-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide (CID 25070536) is N-[4-[4-[4-(2,2-dimethylpyrrolidin-1-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide.
What is the SMILES notation for N-[4-[4-[4-(2,2-dimethylpyrrolidin-1-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide?
The canonical SMILES for N-[4-[4-[4-(2,2-dimethylpyrrolidin-1-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide is CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCC(N4CCCC4(C)C)CC3)n2)cc1.
What is the InChIKey of N-[4-[4-[4-(2,2-dimethylpyrrolidin-1-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide?
The InChIKey is ZPNAHSWEAMNBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N8OS/c1-5-26(37)29-20-7-9-22(10-8-20)38-27-31-23(30-24-17-19(2)33-34-24)18-25(32-27)35-15-11-21(12-16-35)36-14-6-13-28(36,3)4/h7-10,17-18,21H,5-6,11-16H2,1-4H3,(H,29,37)(H2,30,31,32,33,34).
What are the key properties of N-[4-[4-[4-(2,2-dimethylpyrrolidin-1-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide?
N-[4-[4-[4-(2,2-dimethylpyrrolidin-1-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide has a molecular weight of 534.73 g/mol, XLogP of 5.59, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[4-(2,2-dimethylpyrrolidin-1-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide is sourced from PubChem (CID 25070536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).