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

C24H32N8OS — CID 10345093

IUPACN-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide
SMILESCCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C(C)C)CC3)n2)cc1
InChIInChI=1S/C24H32N8OS/c1-5-23(33)25-18-6-8-19(9-7-18)34-24-27-20(26-21-14-17(4)29-30-21)15-22(28-24)32-12-10-31(11-13-32)16(2)3/h6-9,14-16H,5,10-13H2,1-4H3,(H,25,33)(H2,26,27,28,29,30)
InChIKeyDJCNFSWQBPZBOY-UHFFFAOYSA-N
MW480.64 g/mol
LogP4.28
Rot. Bonds8

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

N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide (PubChem CID 10345093) 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-(4-propan-2-ylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide.

Molecular Properties

Compound NameN-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide
PubChem CID10345093
Molecular FormulaC24H32N8OS
Molecular Weight480.64 g/mol
Exact Mass480.24
IUPAC NameN-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide
SMILESCCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C(C)C)CC3)n2)cc1
InChIInChI=1S/C24H32N8OS/c1-5-23(33)25-18-6-8-19(9-7-18)34-24-27-20(26-21-14-17(4)29-30-21)15-22(28-24)32-12-10-31(11-13-32)16(2)3/h6-9,14-16H,5,10-13H2,1-4H3,(H,25,33)(H2,26,27,28,29,30)
InChIKeyDJCNFSWQBPZBOY-UHFFFAOYSA-N
XLogP4.28
TPSA102.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.64
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide
CID 10254680
N-[4-[4-[4-(tert-butylamino)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide
CID 25073979
N-[4-[4-[4-(2-methylbut-3-yn-2-yl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen
CID 161481941
N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutanamide
CID 59420712
N-[4-[4-(4-butanoylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 126705756
N-[4-[4-(3-cyclohexyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;methane;molecular hydrogen
CID 159668654
methane;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 161231504
N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-pentadecanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 126705887
N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(piperidin-4-ylamino)pyrimidin-2-yl]sulfanylphenyl]propanamide
CID 10411569
bis(N-[4-[4-(4-butanoylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide);[1-[1-[4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-methoxypropanoate
CID 159884069
4,4,4-trifluoro-N-[4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butanamide
CID 25073678
2-(4-hydrazinylphenyl)sulfanyl-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
CID 138461050

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide?
The IUPAC name of N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide (CID 10345093) is N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide.
What is the SMILES notation for N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide?
The canonical SMILES for N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide is CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C(C)C)CC3)n2)cc1.
What is the InChIKey of N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide?
The InChIKey is DJCNFSWQBPZBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N8OS/c1-5-23(33)25-18-6-8-19(9-7-18)34-24-27-20(26-21-14-17(4)29-30-21)15-22(28-24)32-12-10-31(11-13-32)16(2)3/h6-9,14-16H,5,10-13H2,1-4H3,(H,25,33)(H2,26,27,28,29,30).
What are the key properties of N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide?
N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide has a molecular weight of 480.64 g/mol, XLogP of 4.28, 8 rotatable bonds, 3 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-(4-propan-2-ylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide is sourced from PubChem (CID 10345093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).