(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

C27H23N9O — CID 167318588

About (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

(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 (PubChem CID 167318588) has the molecular formula C27H23N9O and a molecular weight of 489.54 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 167318588
• Molecular Formula: C27H23N9O
• Molecular Weight: 489.54 g/mol
• Exact Mass: 489.20
• IUPAC Name: (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
• SMILES: Cc1cc(Nc2ncnc3cnc(N4C[C@@H]5C(C#N)[C@@H]5C4)nc23)ccc1Oc1ccc2c(c1)ncn2C
• InChI: InChI=1S/C27H23N9O/c1-15-7-16(3-6-24(15)37-17-4-5-23-21(8-17)32-14-35(23)2)33-26-25-22(30-13-31-26)10-29-27(34-25)36-11-19-18(9-28)20(19)12-36/h3-8,10,13-14,18-20H,11-12H2,1-2H3,(H,30,31,33)/t18?,19-,20+
• InChIKey: KTAONJKHMJDYDV-IHWFROFDSA-N
• XLogP: 4.36
• TPSA: 117.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.54
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is Cc1cc(Nc2ncnc3cnc(N4C[C@@H]5C(C#N)[C@@H]5C4)nc23)ccc1Oc1ccc2c(c1)ncn2C.

What is the InChIKey of (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?

The InChIKey is KTAONJKHMJDYDV-IHWFROFDSA-N. The full InChI is InChI=1S/C27H23N9O/c1-15-7-16(3-6-24(15)37-17-4-5-23-21(8-17)32-14-35(23)2)33-26-25-22(30-13-31-26)10-29-27(34-25)36-11-19-18(9-28)20(19)12-36/h3-8,10,13-14,18-20H,11-12H2,1-2H3,(H,30,31,33)/t18?,19-,20+.

What are the key properties of (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?

(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 has a molecular weight of 489.54 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 167318588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).