N-[1-[4-[(1-phenylindazol-5-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]prop-2-enamide

C26H22N8O — CID 166540073

IUPACN-[1-[4-[(1-phenylindazol-5-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]prop-2-enamide
SMILESC=CC(=O)NC1CN(c2ccc3ncnc(Nc4ccc5c(cnn5-c5ccccc5)c4)c3n2)C1
InChIInChI=1S/C26H22N8O/c1-2-24(35)30-19-14-33(15-19)23-11-9-21-25(32-23)26(28-16-27-21)31-18-8-10-22-17(12-18)13-29-34(22)20-6-4-3-5-7-20/h2-13,16,19H,1,14-15H2,(H,30,35)(H,27,28,31)
InChIKeyFSITYEMSPVUEHC-UHFFFAOYSA-N
MW462.52 g/mol
LogP3.60
Rot. Bonds6

About N-[1-[4-[(1-phenylindazol-5-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]prop-2-enamide

N-[1-[4-[(1-phenylindazol-5-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]prop-2-enamide (PubChem CID 166540073) has the molecular formula C26H22N8O and a molecular weight of 462.52 g/mol. Its IUPAC name is N-[1-[4-[(1-phenylindazol-5-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[1-[4-[(1-phenylindazol-5-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]prop-2-enamide
PubChem CID166540073
Molecular FormulaC26H22N8O
Molecular Weight462.52 g/mol
Exact Mass462.19
IUPAC NameN-[1-[4-[(1-phenylindazol-5-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]prop-2-enamide
SMILESC=CC(=O)NC1CN(c2ccc3ncnc(Nc4ccc5c(cnn5-c5ccccc5)c4)c3n2)C1
InChIInChI=1S/C26H22N8O/c1-2-24(35)30-19-14-33(15-19)23-11-9-21-25(32-23)26(28-16-27-21)31-18-8-10-22-17(12-18)13-29-34(22)20-6-4-3-5-7-20/h2-13,16,19H,1,14-15H2,(H,30,35)(H,27,28,31)
InChIKeyFSITYEMSPVUEHC-UHFFFAOYSA-N
XLogP3.60
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[4-(4-chloro-2,5-difluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]prop-2-enamide
CID 166538626
tert-butyl N-[1-[4-(3,4-dichloroanilino)pyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]carbamate
CID 166539836
1-[3-[4-(3-chloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]prop-2-en-1-one
CID 166539705
1-[3-[4-(3-ethyl-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
CID 167244758
N-[1-[5-methyl-6-[(5-methyl-3-pyridinyl)amino]-2-pyridinyl]pyrrolidin-3-yl]prop-2-enamide
CID 138631731
1-[6-[4-[3-chloro-4-(oxolan-3-ylmethoxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-1,6-diazaspiro[3.3]heptan-1-yl]prop-2-en-1-one
CID 166540108
2-(3-methylanilino)-6-[3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide
CID 118039077
tert-butyl N-[1-[4-[(7-fluoro-1,2-benzothiazol-6-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]carbamate
CID 166539496
N-[1-[4-[2-fluoro-3-methyl-4-(1-methylbenzotriazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-3,3-dimethylpiperidin-4-yl]prop-2-enamide
CID 177117321
N-(4-phenoxyphenyl)-6-piperazin-1-ylpyrido[3,2-d]pyrimidin-4-amine
CID 166538822
N-[(3S,4S,5R)-3-ethyl-5-methyl-1-[4-[3-methyl-4-(1-methylbenzotriazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]prop-2-enamide
CID 176509779
1-[4-[4-[4-[[2-imino-1-(methylamino)-4-pyridinyl]oxy]-3-methylanilino]pyrido[3,2-d]pyrimidin-6-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 175619086

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[(1-phenylindazol-5-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]prop-2-enamide?
The IUPAC name of N-[1-[4-[(1-phenylindazol-5-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]prop-2-enamide (CID 166540073) is N-[1-[4-[(1-phenylindazol-5-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]prop-2-enamide.
What is the SMILES notation for N-[1-[4-[(1-phenylindazol-5-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]prop-2-enamide?
The canonical SMILES for N-[1-[4-[(1-phenylindazol-5-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]prop-2-enamide is C=CC(=O)NC1CN(c2ccc3ncnc(Nc4ccc5c(cnn5-c5ccccc5)c4)c3n2)C1.
What is the InChIKey of N-[1-[4-[(1-phenylindazol-5-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]prop-2-enamide?
The InChIKey is FSITYEMSPVUEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N8O/c1-2-24(35)30-19-14-33(15-19)23-11-9-21-25(32-23)26(28-16-27-21)31-18-8-10-22-17(12-18)13-29-34(22)20-6-4-3-5-7-20/h2-13,16,19H,1,14-15H2,(H,30,35)(H,27,28,31).
What are the key properties of N-[1-[4-[(1-phenylindazol-5-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]prop-2-enamide?
N-[1-[4-[(1-phenylindazol-5-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]prop-2-enamide has a molecular weight of 462.52 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[(1-phenylindazol-5-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]prop-2-enamide is sourced from PubChem (CID 166540073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).