N-[4-(cyclopentylamino)-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidin-5-yl]formamide

C21H28N8O2 — CID 155126836

IUPACN-[4-(cyclopentylamino)-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidin-5-yl]formamide
SMILESC=CC(=O)N1CCC[C@@H](n2cc(Nc3ncc(NC=O)c(NC4CCCC4)n3)cn2)C1
InChIInChI=1S/C21H28N8O2/c1-2-19(31)28-9-5-8-17(13-28)29-12-16(10-24-29)26-21-22-11-18(23-14-30)20(27-21)25-15-6-3-4-7-15/h2,10-12,14-15,17H,1,3-9,13H2,(H,23,30)(H2,22,25,26,27)/t17-/m1/s1
InChIKeyUAIQRPXLEXQBDY-QGZVFWFLSA-N
MW424.51 g/mol
LogP2.69
Rot. Bonds8

About N-[4-(cyclopentylamino)-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidin-5-yl]formamide

N-[4-(cyclopentylamino)-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidin-5-yl]formamide (PubChem CID 155126836) has the molecular formula C21H28N8O2 and a molecular weight of 424.51 g/mol. Its IUPAC name is N-[4-(cyclopentylamino)-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidin-5-yl]formamide.

Molecular Properties

Compound NameN-[4-(cyclopentylamino)-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidin-5-yl]formamide
PubChem CID155126836
Molecular FormulaC21H28N8O2
Molecular Weight424.51 g/mol
Exact Mass424.23
IUPAC NameN-[4-(cyclopentylamino)-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidin-5-yl]formamide
SMILESC=CC(=O)N1CCC[C@@H](n2cc(Nc3ncc(NC=O)c(NC4CCCC4)n3)cn2)C1
InChIInChI=1S/C21H28N8O2/c1-2-19(31)28-9-5-8-17(13-28)29-12-16(10-24-29)26-21-22-11-18(23-14-30)20(27-21)25-15-6-3-4-7-15/h2,10-12,14-15,17H,1,3-9,13H2,(H,23,30)(H2,22,25,26,27)/t17-/m1/s1
InChIKeyUAIQRPXLEXQBDY-QGZVFWFLSA-N
XLogP2.69
TPSA117.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-[4-[[5-carbamoyl-4-(cyclopropylamino)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylic acid
CID 175053268
4-(2-methoxyanilino)-2-[[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide
CID 155126719
4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide
CID 155139095
tert-butyl (3R)-3-[4-[[5-carbamoyl-4-(cyclopropylamino)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
CID 155668460
4-[(4-methoxy-6-methylpyrimidin-5-yl)amino]-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide
CID 155126828
4-(2-chloro-6-methoxyanilino)-2-[[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide
CID 155126911
4-(2-ethyl-6-methoxyanilino)-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide
CID 155139098
1-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 155165991
4-[2-methoxy-6-methyl-4-(propan-2-ylcarbamoyl)anilino]-2-[[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide
CID 155139181
4-(2-methoxy-6-methyl-4-methylsulfonylanilino)-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide
CID 155138673
4-[4-(4-acetylpiperazin-1-yl)-2-methoxy-6-methylanilino]-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide
CID 155139197
1-[(3R)-3-[[2-[(1-methylpyrazol-4-yl)amino]thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 122470505

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyclopentylamino)-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidin-5-yl]formamide?
The IUPAC name of N-[4-(cyclopentylamino)-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidin-5-yl]formamide (CID 155126836) is N-[4-(cyclopentylamino)-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidin-5-yl]formamide.
What is the SMILES notation for N-[4-(cyclopentylamino)-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidin-5-yl]formamide?
The canonical SMILES for N-[4-(cyclopentylamino)-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidin-5-yl]formamide is C=CC(=O)N1CCC[C@@H](n2cc(Nc3ncc(NC=O)c(NC4CCCC4)n3)cn2)C1.
What is the InChIKey of N-[4-(cyclopentylamino)-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidin-5-yl]formamide?
The InChIKey is UAIQRPXLEXQBDY-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H28N8O2/c1-2-19(31)28-9-5-8-17(13-28)29-12-16(10-24-29)26-21-22-11-18(23-14-30)20(27-21)25-15-6-3-4-7-15/h2,10-12,14-15,17H,1,3-9,13H2,(H,23,30)(H2,22,25,26,27)/t17-/m1/s1.
What are the key properties of N-[4-(cyclopentylamino)-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidin-5-yl]formamide?
N-[4-(cyclopentylamino)-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidin-5-yl]formamide has a molecular weight of 424.51 g/mol, XLogP of 2.69, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyclopentylamino)-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidin-5-yl]formamide is sourced from PubChem (CID 155126836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).