N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[(3S)-3-methylpiperazin-1-yl]pyrido[3,2-d]pyrimidin-4-amine

C27H28N8O — CID 169133502

IUPACN-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[(3S)-3-methylpiperazin-1-yl]pyrido[3,2-d]pyrimidin-4-amine
SMILESCc1cc(Nc2ncnc3ccc(N4CCN[C@@H](C)C4)nc23)ccc1Oc1ccc2c(c1)ncn2C
InChIInChI=1S/C27H28N8O/c1-17-12-19(4-8-24(17)36-20-5-7-23-22(13-20)31-16-34(23)3)32-27-26-21(29-15-30-27)6-9-25(33-26)35-11-10-28-18(2)14-35/h4-9,12-13,15-16,18,28H,10-11,14H2,1-3H3,(H,29,30,32)/t18-/m0/s1
InChIKeyOAEITUUAVZOIHW-SFHVURJKSA-N
MW480.58 g/mol
LogP4.55
Rot. Bonds5

About N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[(3S)-3-methylpiperazin-1-yl]pyrido[3,2-d]pyrimidin-4-amine

N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[(3S)-3-methylpiperazin-1-yl]pyrido[3,2-d]pyrimidin-4-amine (PubChem CID 169133502) has the molecular formula C27H28N8O and a molecular weight of 480.58 g/mol. Its IUPAC name is N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[(3S)-3-methylpiperazin-1-yl]pyrido[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[(3S)-3-methylpiperazin-1-yl]pyrido[3,2-d]pyrimidin-4-amine
PubChem CID169133502
Molecular FormulaC27H28N8O
Molecular Weight480.58 g/mol
Exact Mass480.24
IUPAC NameN-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[(3S)-3-methylpiperazin-1-yl]pyrido[3,2-d]pyrimidin-4-amine
SMILESCc1cc(Nc2ncnc3ccc(N4CCN[C@@H](C)C4)nc23)ccc1Oc1ccc2c(c1)ncn2C
InChIInChI=1S/C27H28N8O/c1-17-12-19(4-8-24(17)36-20-5-7-23-22(13-20)31-16-34(23)3)32-27-26-21(29-15-30-27)6-9-25(33-26)35-11-10-28-18(2)14-35/h4-9,12-13,15-16,18,28H,10-11,14H2,1-3H3,(H,29,30,32)/t18-/m0/s1
InChIKeyOAEITUUAVZOIHW-SFHVURJKSA-N
XLogP4.55
TPSA93.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.58
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[(3S)-3-methylpiperazin-1-yl]pyrido[3,2-d]pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2R)-2-methyl-4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]piperazine-1-carboxylate
CID 169133252
N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[(3S)-3-(trifluoromethyl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine
CID 167318643
N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(3-methylpyrrolidin-1-yl)pyrimido[5,4-d]pyrimidin-4-amine
CID 166927650
6-[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine
CID 167318559
N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrido[3,2-d]pyrimidin-4-amine
CID 167269385
(3R)-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-ol
CID 167318776
2-[(3R)-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]propan-2-ol
CID 167318902
6-[3-(difluoromethyl)azetidin-1-yl]-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine
CID 166927838
1-[(2R)-4-[4-[2-methoxy-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 176509783
6-(4,4-dimethyl-1,4-azasilinan-1-yl)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine
CID 167318885
6-N-methoxy-6-N-methyl-4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 167318715
(3R,4S)-4-methoxy-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-ol
CID 167318830

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[(3S)-3-methylpiperazin-1-yl]pyrido[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[(3S)-3-methylpiperazin-1-yl]pyrido[3,2-d]pyrimidin-4-amine (CID 169133502) is N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[(3S)-3-methylpiperazin-1-yl]pyrido[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[(3S)-3-methylpiperazin-1-yl]pyrido[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[(3S)-3-methylpiperazin-1-yl]pyrido[3,2-d]pyrimidin-4-amine is Cc1cc(Nc2ncnc3ccc(N4CCN[C@@H](C)C4)nc23)ccc1Oc1ccc2c(c1)ncn2C.
What is the InChIKey of N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[(3S)-3-methylpiperazin-1-yl]pyrido[3,2-d]pyrimidin-4-amine?
The InChIKey is OAEITUUAVZOIHW-SFHVURJKSA-N. The full InChI is InChI=1S/C27H28N8O/c1-17-12-19(4-8-24(17)36-20-5-7-23-22(13-20)31-16-34(23)3)32-27-26-21(29-15-30-27)6-9-25(33-26)35-11-10-28-18(2)14-35/h4-9,12-13,15-16,18,28H,10-11,14H2,1-3H3,(H,29,30,32)/t18-/m0/s1.
What are the key properties of N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[(3S)-3-methylpiperazin-1-yl]pyrido[3,2-d]pyrimidin-4-amine?
N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[(3S)-3-methylpiperazin-1-yl]pyrido[3,2-d]pyrimidin-4-amine has a molecular weight of 480.58 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[(3S)-3-methylpiperazin-1-yl]pyrido[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 169133502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).