1-[4-[2-chloro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]-4-methylpiperidin-4-ol

C27H27ClN8O2 — CID 162428845

IUPAC1-[4-[2-chloro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]-4-methylpiperidin-4-ol
SMILESCc1cc(Nc2ncnc3cnc(N4CCC(C)(O)CC4)nc23)c(Cl)cc1Oc1ccc2c(c1)ncn2C
InChIInChI=1S/C27H27ClN8O2/c1-16-10-19(18(28)12-23(16)38-17-4-5-22-20(11-17)32-15-35(22)3)33-25-24-21(30-14-31-25)13-29-26(34-24)36-8-6-27(2,37)7-9-36/h4-5,10-15,37H,6-9H2,1-3H3,(H,30,31,33)
InChIKeyLFZYUASUQXFLRL-UHFFFAOYSA-N
MW531.02 g/mol
LogP5.16
Rot. Bonds5

About 1-[4-[2-chloro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]-4-methylpiperidin-4-ol

1-[4-[2-chloro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]-4-methylpiperidin-4-ol (PubChem CID 162428845) has the molecular formula C27H27ClN8O2 and a molecular weight of 531.02 g/mol. Its IUPAC name is 1-[4-[2-chloro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]-4-methylpiperidin-4-ol.

Molecular Properties

Compound Name1-[4-[2-chloro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]-4-methylpiperidin-4-ol
PubChem CID162428845
Molecular FormulaC27H27ClN8O2
Molecular Weight531.02 g/mol
Exact Mass530.19
IUPAC Name1-[4-[2-chloro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]-4-methylpiperidin-4-ol
SMILESCc1cc(Nc2ncnc3cnc(N4CCC(C)(O)CC4)nc23)c(Cl)cc1Oc1ccc2c(c1)ncn2C
InChIInChI=1S/C27H27ClN8O2/c1-16-10-19(18(28)12-23(16)38-17-4-5-22-20(11-17)32-15-35(22)3)33-25-24-21(30-14-31-25)13-29-26(34-24)36-8-6-27(2,37)7-9-36/h4-5,10-15,37H,6-9H2,1-3H3,(H,30,31,33)
InChIKeyLFZYUASUQXFLRL-UHFFFAOYSA-N
XLogP5.16
TPSA114.11 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.02
LogP ≤ 55.16
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
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-(4-aminopiperidin-1-yl)-N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine
CID 159103894
N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimido[5,4-d]pyrimidin-4-amine
CID 166927906
(3R)-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-ol
CID 167318776
6-[(5R)-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine
CID 167318760
2-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]-2-azaspiro[3.3]heptan-6-ol
CID 166927670
N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(3-methylpyrrolidin-1-yl)pyrimido[5,4-d]pyrimidin-4-amine
CID 166927650
(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
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-[4-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-ol
CID 174225281

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-chloro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]-4-methylpiperidin-4-ol?
The IUPAC name of 1-[4-[2-chloro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]-4-methylpiperidin-4-ol (CID 162428845) is 1-[4-[2-chloro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]-4-methylpiperidin-4-ol.
What is the SMILES notation for 1-[4-[2-chloro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]-4-methylpiperidin-4-ol?
The canonical SMILES for 1-[4-[2-chloro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]-4-methylpiperidin-4-ol is Cc1cc(Nc2ncnc3cnc(N4CCC(C)(O)CC4)nc23)c(Cl)cc1Oc1ccc2c(c1)ncn2C.
What is the InChIKey of 1-[4-[2-chloro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]-4-methylpiperidin-4-ol?
The InChIKey is LFZYUASUQXFLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN8O2/c1-16-10-19(18(28)12-23(16)38-17-4-5-22-20(11-17)32-15-35(22)3)33-25-24-21(30-14-31-25)13-29-26(34-24)36-8-6-27(2,37)7-9-36/h4-5,10-15,37H,6-9H2,1-3H3,(H,30,31,33).
What are the key properties of 1-[4-[2-chloro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]-4-methylpiperidin-4-ol?
1-[4-[2-chloro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]-4-methylpiperidin-4-ol has a molecular weight of 531.02 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-chloro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]-4-methylpiperidin-4-ol is sourced from PubChem (CID 162428845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).