N-[1-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]piperidin-3-yl]prop-2-enamide

C21H26N8O3 — CID 169232683

IUPACN-[1-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]piperidin-3-yl]prop-2-enamide
SMILESC=CC(=O)NC1CCCN(c2cc3cnc(Nc4cnn(CCO)c4)nc3n(C)c2=O)C1
InChIInChI=1S/C21H26N8O3/c1-3-18(31)24-15-5-4-6-28(12-15)17-9-14-10-22-21(26-19(14)27(2)20(17)32)25-16-11-23-29(13-16)7-8-30/h3,9-11,13,15,30H,1,4-8,12H2,2H3,(H,24,31)(H,22,25,26)
InChIKeyIGFBSABCYLRAET-UHFFFAOYSA-N
MW438.49 g/mol
LogP0.53
Rot. Bonds7

About N-[1-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]piperidin-3-yl]prop-2-enamide

N-[1-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]piperidin-3-yl]prop-2-enamide (PubChem CID 169232683) has the molecular formula C21H26N8O3 and a molecular weight of 438.49 g/mol. Its IUPAC name is N-[1-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]piperidin-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[1-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]piperidin-3-yl]prop-2-enamide
PubChem CID169232683
Molecular FormulaC21H26N8O3
Molecular Weight438.49 g/mol
Exact Mass438.21
IUPAC NameN-[1-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]piperidin-3-yl]prop-2-enamide
SMILESC=CC(=O)NC1CCCN(c2cc3cnc(Nc4cnn(CCO)c4)nc3n(C)c2=O)C1
InChIInChI=1S/C21H26N8O3/c1-3-18(31)24-15-5-4-6-28(12-15)17-9-14-10-22-21(26-19(14)27(2)20(17)32)25-16-11-23-29(13-16)7-8-30/h3,9-11,13,15,30H,1,4-8,12H2,2H3,(H,24,31)(H,22,25,26)
InChIKeyIGFBSABCYLRAET-UHFFFAOYSA-N
XLogP0.53
TPSA130.20 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[1-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]piperidin-3-yl]prop-2-enamide with MolForge

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Related Compounds

6-[4-(2-fluoroprop-2-enoyl)-2,3-dihydroquinoxalin-1-yl]-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 169232801
2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one
CID 156511085
1-[(2S)-2-[[[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 71612545
N-[(3R)-1-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]prop-2-enamide
CID 86679649
2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)-8-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one
CID 177218496
tert-butyl N-[1-(8-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)piperidin-3-yl]carbamate
CID 169232596
N-[3-[6-(2,4-difluorophenoxy)-2-[(1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]prop-2-enamide
CID 147406997
1-[2-[[[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one
CID 78132610
6-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 169232555
2-[4-[[5-chloro-4-[[(2S)-1-ethenylsulfonylpyrrolidin-2-yl]methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol
CID 71610551
1-[(2R)-2-[[[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]ethanone
CID 71612413
[2,6-difluoro-4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-morpholin-4-ylmethanone
CID 143843172

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]piperidin-3-yl]prop-2-enamide?
The IUPAC name of N-[1-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]piperidin-3-yl]prop-2-enamide (CID 169232683) is N-[1-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]piperidin-3-yl]prop-2-enamide.
What is the SMILES notation for N-[1-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]piperidin-3-yl]prop-2-enamide?
The canonical SMILES for N-[1-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]piperidin-3-yl]prop-2-enamide is C=CC(=O)NC1CCCN(c2cc3cnc(Nc4cnn(CCO)c4)nc3n(C)c2=O)C1.
What is the InChIKey of N-[1-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]piperidin-3-yl]prop-2-enamide?
The InChIKey is IGFBSABCYLRAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N8O3/c1-3-18(31)24-15-5-4-6-28(12-15)17-9-14-10-22-21(26-19(14)27(2)20(17)32)25-16-11-23-29(13-16)7-8-30/h3,9-11,13,15,30H,1,4-8,12H2,2H3,(H,24,31)(H,22,25,26).
What are the key properties of N-[1-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]piperidin-3-yl]prop-2-enamide?
N-[1-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]piperidin-3-yl]prop-2-enamide has a molecular weight of 438.49 g/mol, XLogP of 0.53, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]piperidin-3-yl]prop-2-enamide is sourced from PubChem (CID 169232683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).