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

C21H15ClN6O — CID 164562062

IUPAC6-chloro-N-[4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrido[3,2-d]pyrimidin-4-amine
SMILESCn1cnc2cc(Oc3ccc(Nc4ncnc5ccc(Cl)nc45)cc3)ccc21
InChIInChI=1S/C21H15ClN6O/c1-28-12-25-17-10-15(6-8-18(17)28)29-14-4-2-13(3-5-14)26-21-20-16(23-11-24-21)7-9-19(22)27-20/h2-12H,1H3,(H,23,24,26)
InChIKeyWPKSPXUGOGOKIU-UHFFFAOYSA-N
MW402.85 g/mol
LogP5.10
Rot. Bonds4

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

6-chloro-N-[4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrido[3,2-d]pyrimidin-4-amine (PubChem CID 164562062) has the molecular formula C21H15ClN6O and a molecular weight of 402.85 g/mol. Its IUPAC name is 6-chloro-N-[4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrido[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-[4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrido[3,2-d]pyrimidin-4-amine
PubChem CID164562062
Molecular FormulaC21H15ClN6O
Molecular Weight402.85 g/mol
Exact Mass402.10
IUPAC Name6-chloro-N-[4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrido[3,2-d]pyrimidin-4-amine
SMILESCn1cnc2cc(Oc3ccc(Nc4ncnc5ccc(Cl)nc45)cc3)ccc21
InChIInChI=1S/C21H15ClN6O/c1-28-12-25-17-10-15(6-8-18(17)28)29-14-4-2-13(3-5-14)26-21-20-16(23-11-24-21)7-9-19(22)27-20/h2-12H,1H3,(H,23,24,26)
InChIKeyWPKSPXUGOGOKIU-UHFFFAOYSA-N
XLogP5.10
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.85
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrido[3,2-d]pyrimidin-4-amine
CID 167269385
N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-amine
CID 166927934
4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-N-propan-2-ylpyrimido[5,4-d]pyrimidine-4,6-diamine
CID 162429052
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
N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[(3S)-3-methylpiperazin-1-yl]pyrido[3,2-d]pyrimidin-4-amine
CID 169133502
6-(4-aminopiperidin-1-yl)-N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine
CID 159103894
6-fluoro-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrido[3,4-d]pyrimidin-4-amine
CID 169133392
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
2-methyl-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]oxypropan-2-ol
CID 167318578
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
1-methyl-3-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]imidazolidin-2-one
CID 167318661
6-[3-(difluoromethyl)azetidin-1-yl]-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine
CID 166927838

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrido[3,2-d]pyrimidin-4-amine?
The IUPAC name of 6-chloro-N-[4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrido[3,2-d]pyrimidin-4-amine (CID 164562062) is 6-chloro-N-[4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrido[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-[4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrido[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-[4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrido[3,2-d]pyrimidin-4-amine is Cn1cnc2cc(Oc3ccc(Nc4ncnc5ccc(Cl)nc45)cc3)ccc21.
What is the InChIKey of 6-chloro-N-[4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrido[3,2-d]pyrimidin-4-amine?
The InChIKey is WPKSPXUGOGOKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN6O/c1-28-12-25-17-10-15(6-8-18(17)28)29-14-4-2-13(3-5-14)26-21-20-16(23-11-24-21)7-9-19(22)27-20/h2-12H,1H3,(H,23,24,26).
What are the key properties of 6-chloro-N-[4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrido[3,2-d]pyrimidin-4-amine?
6-chloro-N-[4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrido[3,2-d]pyrimidin-4-amine has a molecular weight of 402.85 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrido[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 164562062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).