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

C22H28N8OS — CID 10411569

IUPACN-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(piperidin-4-ylamino)pyrimidin-2-yl]sulfanylphenyl]propanamide
SMILESCCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(NC3CCNCC3)n2)cc1
InChIInChI=1S/C22H28N8OS/c1-3-21(31)25-15-4-6-17(7-5-15)32-22-27-18(24-16-8-10-23-11-9-16)13-19(28-22)26-20-12-14(2)29-30-20/h4-7,12-13,16,23H,3,8-11H2,1-2H3,(H,25,31)(H3,24,26,27,28,29,30)
InChIKeyRMSXBWFAOBPBQA-UHFFFAOYSA-N
MW452.59 g/mol
LogP3.92
Rot. Bonds8

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

N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(piperidin-4-ylamino)pyrimidin-2-yl]sulfanylphenyl]propanamide (PubChem CID 10411569) has the molecular formula C22H28N8OS and a molecular weight of 452.59 g/mol. Its IUPAC name is N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(piperidin-4-ylamino)pyrimidin-2-yl]sulfanylphenyl]propanamide.

Molecular Properties

Compound NameN-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(piperidin-4-ylamino)pyrimidin-2-yl]sulfanylphenyl]propanamide
PubChem CID10411569
Molecular FormulaC22H28N8OS
Molecular Weight452.59 g/mol
Exact Mass452.21
IUPAC NameN-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(piperidin-4-ylamino)pyrimidin-2-yl]sulfanylphenyl]propanamide
SMILESCCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(NC3CCNCC3)n2)cc1
InChIInChI=1S/C22H28N8OS/c1-3-21(31)25-15-4-6-17(7-5-15)32-22-27-18(24-16-8-10-23-11-9-16)13-19(28-22)26-20-12-14(2)29-30-20/h4-7,12-13,16,23H,3,8-11H2,1-2H3,(H,25,31)(H3,24,26,27,28,29,30)
InChIKeyRMSXBWFAOBPBQA-UHFFFAOYSA-N
XLogP3.92
TPSA119.65 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.59
LogP ≤ 53.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

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-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide
CID 10345093
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-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 24747174
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
N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 10050769
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
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-[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-(1-methoxy-2-methylpropan-2-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 23545849
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-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-pentadecanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 126705887

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(piperidin-4-ylamino)pyrimidin-2-yl]sulfanylphenyl]propanamide?
The IUPAC name of N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(piperidin-4-ylamino)pyrimidin-2-yl]sulfanylphenyl]propanamide (CID 10411569) is N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(piperidin-4-ylamino)pyrimidin-2-yl]sulfanylphenyl]propanamide.
What is the SMILES notation for N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(piperidin-4-ylamino)pyrimidin-2-yl]sulfanylphenyl]propanamide?
The canonical SMILES for N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(piperidin-4-ylamino)pyrimidin-2-yl]sulfanylphenyl]propanamide is CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(NC3CCNCC3)n2)cc1.
What is the InChIKey of N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(piperidin-4-ylamino)pyrimidin-2-yl]sulfanylphenyl]propanamide?
The InChIKey is RMSXBWFAOBPBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N8OS/c1-3-21(31)25-15-4-6-17(7-5-15)32-22-27-18(24-16-8-10-23-11-9-16)13-19(28-22)26-20-12-14(2)29-30-20/h4-7,12-13,16,23H,3,8-11H2,1-2H3,(H,25,31)(H3,24,26,27,28,29,30).
What are the key properties of N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(piperidin-4-ylamino)pyrimidin-2-yl]sulfanylphenyl]propanamide?
N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(piperidin-4-ylamino)pyrimidin-2-yl]sulfanylphenyl]propanamide has a molecular weight of 452.59 g/mol, XLogP of 3.92, 8 rotatable bonds, 5 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-(piperidin-4-ylamino)pyrimidin-2-yl]sulfanylphenyl]propanamide is sourced from PubChem (CID 10411569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).