6-N-[(3S,4R)-3-fluoropiperidin-4-yl]-4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine

C26H26FN9O — CID 167318571

IUPAC6-N-[(3S,4R)-3-fluoropiperidin-4-yl]-4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine
SMILESCc1cc(Nc2ncnc3cnc(N[C@@H]4CCNC[C@@H]4F)nc23)ccc1Oc1ccc2c(c1)ncn2C
InChIInChI=1S/C26H26FN9O/c1-15-9-16(3-6-23(15)37-17-4-5-22-20(10-17)32-14-36(22)2)33-25-24-21(30-13-31-25)12-29-26(35-24)34-19-7-8-28-11-18(19)27/h3-6,9-10,12-14,18-19,28H,7-8,11H2,1-2H3,(H,29,34,35)(H,30,31,33)/t18-,19+/m0/s1
InChIKeyAMNANFKXRMKOII-RBUKOAKNSA-N
MW499.55 g/mol
LogP4.26
Rot. Bonds6

About 6-N-[(3S,4R)-3-fluoropiperidin-4-yl]-4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine

6-N-[(3S,4R)-3-fluoropiperidin-4-yl]-4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine (PubChem CID 167318571) has the molecular formula C26H26FN9O and a molecular weight of 499.55 g/mol. Its IUPAC name is 6-N-[(3S,4R)-3-fluoropiperidin-4-yl]-4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-[(3S,4R)-3-fluoropiperidin-4-yl]-4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine
PubChem CID167318571
Molecular FormulaC26H26FN9O
Molecular Weight499.55 g/mol
Exact Mass499.22
IUPAC Name6-N-[(3S,4R)-3-fluoropiperidin-4-yl]-4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine
SMILESCc1cc(Nc2ncnc3cnc(N[C@@H]4CCNC[C@@H]4F)nc23)ccc1Oc1ccc2c(c1)ncn2C
InChIInChI=1S/C26H26FN9O/c1-15-9-16(3-6-23(15)37-17-4-5-22-20(10-17)32-14-36(22)2)33-25-24-21(30-13-31-25)12-29-26(35-24)34-19-7-8-28-11-18(19)27/h3-6,9-10,12-14,18-19,28H,7-8,11H2,1-2H3,(H,29,34,35)(H,30,31,33)/t18-,19+/m0/s1
InChIKeyAMNANFKXRMKOII-RBUKOAKNSA-N
XLogP4.26
TPSA114.70 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.55
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-N-propan-2-ylpyrimido[5,4-d]pyrimidine-4,6-diamine
CID 162429052
4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-N-[2-(trifluoromethoxy)ethyl]pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 166927747
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
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-N-cyclohexyl-4-N-[3-ethynyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 158206754
6-fluoro-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrido[3,4-d]pyrimidin-4-amine
CID 169133392
6-[(3R,4S)-1-tert-butyl-4-fluoropyrrolidin-3-yl]oxy-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine
CID 175845673
N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(3-methylpyrrolidin-1-yl)pyrimido[5,4-d]pyrimidin-4-amine
CID 166927650
(3R)-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-ol
CID 167318776
11-methyl-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-18-oxa-4,6,9,11,14-pentazatetracyclo[8.8.0.02,7.012,17]octadeca-1,3,5,7,9-pentaen-3-amine
CID 171094971
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
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

Frequently Asked Questions

What is the IUPAC name of 6-N-[(3S,4R)-3-fluoropiperidin-4-yl]-4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 6-N-[(3S,4R)-3-fluoropiperidin-4-yl]-4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine (CID 167318571) is 6-N-[(3S,4R)-3-fluoropiperidin-4-yl]-4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-[(3S,4R)-3-fluoropiperidin-4-yl]-4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-[(3S,4R)-3-fluoropiperidin-4-yl]-4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine is Cc1cc(Nc2ncnc3cnc(N[C@@H]4CCNC[C@@H]4F)nc23)ccc1Oc1ccc2c(c1)ncn2C.
What is the InChIKey of 6-N-[(3S,4R)-3-fluoropiperidin-4-yl]-4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine?
The InChIKey is AMNANFKXRMKOII-RBUKOAKNSA-N. The full InChI is InChI=1S/C26H26FN9O/c1-15-9-16(3-6-23(15)37-17-4-5-22-20(10-17)32-14-36(22)2)33-25-24-21(30-13-31-25)12-29-26(35-24)34-19-7-8-28-11-18(19)27/h3-6,9-10,12-14,18-19,28H,7-8,11H2,1-2H3,(H,29,34,35)(H,30,31,33)/t18-,19+/m0/s1.
What are the key properties of 6-N-[(3S,4R)-3-fluoropiperidin-4-yl]-4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine?
6-N-[(3S,4R)-3-fluoropiperidin-4-yl]-4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine has a molecular weight of 499.55 g/mol, XLogP of 4.26, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[(3S,4R)-3-fluoropiperidin-4-yl]-4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 167318571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).