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

C24H32N8OS — CID 10050844

IUPACN-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-piperidin-1-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]propanamide
SMILESCCC(=O)Nc1ccc(Sc2nc(NCCN3CCCCC3)cc(Nc3cc(C)[nH]n3)n2)cc1
InChIInChI=1S/C24H32N8OS/c1-3-23(33)26-18-7-9-19(10-8-18)34-24-28-20(25-11-14-32-12-5-4-6-13-32)16-21(29-24)27-22-15-17(2)30-31-22/h7-10,15-16H,3-6,11-14H2,1-2H3,(H,26,33)(H3,25,27,28,29,30,31)
InChIKeyPUDGGBHGKNBEAE-UHFFFAOYSA-N
MW480.64 g/mol
LogP4.65
Rot. Bonds10

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

N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-piperidin-1-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]propanamide (PubChem CID 10050844) has the molecular formula C24H32N8OS and a molecular weight of 480.64 g/mol. Its IUPAC name is N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-piperidin-1-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]propanamide.

Molecular Properties

Compound NameN-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-piperidin-1-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]propanamide
PubChem CID10050844
Molecular FormulaC24H32N8OS
Molecular Weight480.64 g/mol
Exact Mass480.24
IUPAC NameN-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-piperidin-1-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]propanamide
SMILESCCC(=O)Nc1ccc(Sc2nc(NCCN3CCCCC3)cc(Nc3cc(C)[nH]n3)n2)cc1
InChIInChI=1S/C24H32N8OS/c1-3-23(33)26-18-7-9-19(10-8-18)34-24-28-20(25-11-14-32-12-5-4-6-13-32)16-21(29-24)27-22-15-17(2)30-31-22/h7-10,15-16H,3-6,11-14H2,1-2H3,(H,26,33)(H3,25,27,28,29,30,31)
InChIKeyPUDGGBHGKNBEAE-UHFFFAOYSA-N
XLogP4.65
TPSA110.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.64
LogP ≤ 54.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-piperidin-1-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]propanamide?
The IUPAC name of N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-piperidin-1-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]propanamide (CID 10050844) is N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-piperidin-1-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]propanamide.
What is the SMILES notation for N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-piperidin-1-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]propanamide?
The canonical SMILES for N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-piperidin-1-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]propanamide is CCC(=O)Nc1ccc(Sc2nc(NCCN3CCCCC3)cc(Nc3cc(C)[nH]n3)n2)cc1.
What is the InChIKey of N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-piperidin-1-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]propanamide?
The InChIKey is PUDGGBHGKNBEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N8OS/c1-3-23(33)26-18-7-9-19(10-8-18)34-24-28-20(25-11-14-32-12-5-4-6-13-32)16-21(29-24)27-22-15-17(2)30-31-22/h7-10,15-16H,3-6,11-14H2,1-2H3,(H,26,33)(H3,25,27,28,29,30,31).
What are the key properties of N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-piperidin-1-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]propanamide?
N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-piperidin-1-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]propanamide has a molecular weight of 480.64 g/mol, XLogP of 4.65, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-piperidin-1-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]propanamide is sourced from PubChem (CID 10050844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).