N-[2-[[8-(2,2-dimethylpropylamino)-6-methylpyrido[3,4-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]prop-2-enamide

C23H28N6O2 — CID 175900591

IUPACN-[2-[[8-(2,2-dimethylpropylamino)-6-methylpyrido[3,4-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(OC)c1Nc1ncc2cc(C)nc(NCC(C)(C)C)c2n1
InChIInChI=1S/C23H28N6O2/c1-7-18(30)27-16-9-8-10-17(31-6)20(16)29-22-24-12-15-11-14(2)26-21(19(15)28-22)25-13-23(3,4)5/h7-12H,1,13H2,2-6H3,(H,25,26)(H,27,30)(H,24,28,29)
InChIKeyONOXXDDSWYVKJI-UHFFFAOYSA-N
MW420.52 g/mol
LogP4.67
Rot. Bonds7

About N-[2-[[8-(2,2-dimethylpropylamino)-6-methylpyrido[3,4-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]prop-2-enamide

N-[2-[[8-(2,2-dimethylpropylamino)-6-methylpyrido[3,4-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]prop-2-enamide (PubChem CID 175900591) has the molecular formula C23H28N6O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is N-[2-[[8-(2,2-dimethylpropylamino)-6-methylpyrido[3,4-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[8-(2,2-dimethylpropylamino)-6-methylpyrido[3,4-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]prop-2-enamide
PubChem CID175900591
Molecular FormulaC23H28N6O2
Molecular Weight420.52 g/mol
Exact Mass420.23
IUPAC NameN-[2-[[8-(2,2-dimethylpropylamino)-6-methylpyrido[3,4-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(OC)c1Nc1ncc2cc(C)nc(NCC(C)(C)C)c2n1
InChIInChI=1S/C23H28N6O2/c1-7-18(30)27-16-9-8-10-17(31-6)20(16)29-22-24-12-15-11-14(2)26-21(19(15)28-22)25-13-23(3,4)5/h7-12H,1,13H2,2-6H3,(H,25,26)(H,27,30)(H,24,28,29)
InChIKeyONOXXDDSWYVKJI-UHFFFAOYSA-N
XLogP4.67
TPSA101.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[8-(2,2-dimethylpropylamino)-6-methylpyrido[3,4-d]pyrimidin-2-yl]amino]-6-fluorophenyl]prop-2-enamide
CID 175900649
N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(2,2,2-trifluoroethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide
CID 135181077
N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(2-ethylsulfanylethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide
CID 139395556
[3-amino-2-[4-[[8-(2,2-dimethylpropylamino)-6-methylpyrido[3,4-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]prop-2-enylidene]-methylazanium
CID 148840971
N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide
CID 135180320
2,6-dichloro-3,5-dimethoxy-N-[2-[2-methyl-6-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide
CID 134457615
2-N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-8-N-(2,2-dimethylpropyl)-6-methylpyrido[3,4-d]pyrimidine-2,8-diamine
CID 73387151
N-[2-[[8-[[1-[2-[2,4-dichloro-3-[8-(cyclopentylmethylamino)-2-[2-methyl-6-(prop-2-enoylamino)anilino]pyrido[3,4-d]pyrimidin-6-yl]-5-methoxyphenoxy]ethyl]piperidin-4-yl]methylamino]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide
CID 142381493
8-N-(2,2-dimethylpropyl)-2-N-[2-methoxy-4-(3-methyltriazol-4-yl)phenyl]-6-methylpyrido[3,4-d]pyrimidine-2,8-diamine
CID 91864586
N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(2-hydroxyethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]acetamide
CID 139456510
N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[3,2-d]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide
CID 151893556
N-[2-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-1-fluoroethenyl]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide
CID 142350992

Frequently Asked Questions

What is the IUPAC name of N-[2-[[8-(2,2-dimethylpropylamino)-6-methylpyrido[3,4-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]prop-2-enamide?
The IUPAC name of N-[2-[[8-(2,2-dimethylpropylamino)-6-methylpyrido[3,4-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]prop-2-enamide (CID 175900591) is N-[2-[[8-(2,2-dimethylpropylamino)-6-methylpyrido[3,4-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[[8-(2,2-dimethylpropylamino)-6-methylpyrido[3,4-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]prop-2-enamide?
The canonical SMILES for N-[2-[[8-(2,2-dimethylpropylamino)-6-methylpyrido[3,4-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(OC)c1Nc1ncc2cc(C)nc(NCC(C)(C)C)c2n1.
What is the InChIKey of N-[2-[[8-(2,2-dimethylpropylamino)-6-methylpyrido[3,4-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]prop-2-enamide?
The InChIKey is ONOXXDDSWYVKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O2/c1-7-18(30)27-16-9-8-10-17(31-6)20(16)29-22-24-12-15-11-14(2)26-21(19(15)28-22)25-13-23(3,4)5/h7-12H,1,13H2,2-6H3,(H,25,26)(H,27,30)(H,24,28,29).
What are the key properties of N-[2-[[8-(2,2-dimethylpropylamino)-6-methylpyrido[3,4-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]prop-2-enamide?
N-[2-[[8-(2,2-dimethylpropylamino)-6-methylpyrido[3,4-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]prop-2-enamide has a molecular weight of 420.52 g/mol, XLogP of 4.67, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[8-(2,2-dimethylpropylamino)-6-methylpyrido[3,4-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 175900591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).