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

C25H24ClN9O — CID 159103894

IUPAC6-(4-aminopiperidin-1-yl)-N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine
SMILESCn1cnc2cc(Oc3ccc(Nc4ncnc5cnc(N6CCC(N)CC6)nc45)cc3Cl)ccc21
InChIInChI=1S/C25H24ClN9O/c1-34-14-31-19-11-17(3-4-21(19)34)36-22-5-2-16(10-18(22)26)32-24-23-20(29-13-30-24)12-28-25(33-23)35-8-6-15(27)7-9-35/h2-5,10-15H,6-9,27H2,1H3,(H,29,30,32)
InChIKeyKDQDBGIKGDQEEI-UHFFFAOYSA-N
MW501.98 g/mol
LogP4.42
Rot. Bonds5

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

6-(4-aminopiperidin-1-yl)-N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine (PubChem CID 159103894) has the molecular formula C25H24ClN9O and a molecular weight of 501.98 g/mol. Its IUPAC name is 6-(4-aminopiperidin-1-yl)-N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-aminopiperidin-1-yl)-N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine
PubChem CID159103894
Molecular FormulaC25H24ClN9O
Molecular Weight501.98 g/mol
Exact Mass501.18
IUPAC Name6-(4-aminopiperidin-1-yl)-N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine
SMILESCn1cnc2cc(Oc3ccc(Nc4ncnc5cnc(N6CCC(N)CC6)nc45)cc3Cl)ccc21
InChIInChI=1S/C25H24ClN9O/c1-34-14-31-19-11-17(3-4-21(19)34)36-22-5-2-16(10-18(22)26)32-24-23-20(29-13-30-24)12-28-25(33-23)35-8-6-15(27)7-9-35/h2-5,10-15H,6-9,27H2,1H3,(H,29,30,32)
InChIKeyKDQDBGIKGDQEEI-UHFFFAOYSA-N
XLogP4.42
TPSA119.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.98
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-amine
CID 166927934
2-[(3S)-1-[4-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]acetonitrile
CID 167318631
tert-butyl 2-[1-[4-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]acetate
CID 159057652
N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(3-methylpyrrolidin-1-yl)pyrimido[5,4-d]pyrimidin-4-amine
CID 166927650
tert-butyl 2-[1-[4-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]azetidin-3-yl]acetate
CID 157051184
(3R)-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-ol
CID 167318776
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-[(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
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
(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
(1S,5R)-3-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile
CID 167318588

Frequently Asked Questions

What is the IUPAC name of 6-(4-aminopiperidin-1-yl)-N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine?
The IUPAC name of 6-(4-aminopiperidin-1-yl)-N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine (CID 159103894) is 6-(4-aminopiperidin-1-yl)-N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine.
What is the SMILES notation for 6-(4-aminopiperidin-1-yl)-N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine?
The canonical SMILES for 6-(4-aminopiperidin-1-yl)-N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine is Cn1cnc2cc(Oc3ccc(Nc4ncnc5cnc(N6CCC(N)CC6)nc45)cc3Cl)ccc21.
What is the InChIKey of 6-(4-aminopiperidin-1-yl)-N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine?
The InChIKey is KDQDBGIKGDQEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN9O/c1-34-14-31-19-11-17(3-4-21(19)34)36-22-5-2-16(10-18(22)26)32-24-23-20(29-13-30-24)12-28-25(33-23)35-8-6-15(27)7-9-35/h2-5,10-15H,6-9,27H2,1H3,(H,29,30,32).
What are the key properties of 6-(4-aminopiperidin-1-yl)-N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine?
6-(4-aminopiperidin-1-yl)-N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine has a molecular weight of 501.98 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-aminopiperidin-1-yl)-N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 159103894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).