2-[(3S)-1-[4-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]acetonitrile

C26H22ClN9O — CID 167318631

About 2-[(3S)-1-[4-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]acetonitrile

2-[(3S)-1-[4-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]acetonitrile (PubChem CID 167318631) has the molecular formula C26H22ClN9O and a molecular weight of 511.98 g/mol. Its IUPAC name is 2-[(3S)-1-[4-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(3S)-1-[4-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]acetonitrile
• PubChem CID: 167318631
• Molecular Formula: C26H22ClN9O
• Molecular Weight: 511.98 g/mol
• Exact Mass: 511.16
• IUPAC Name: 2-[(3S)-1-[4-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]acetonitrile
• SMILES: Cn1cnc2cc(Oc3ccc(Nc4ncnc5cnc(N6CC[C@@H](CC#N)C6)nc45)cc3Cl)ccc21
• InChI: InChI=1S/C26H22ClN9O/c1-35-15-32-20-11-18(3-4-22(20)35)37-23-5-2-17(10-19(23)27)33-25-24-21(30-14-31-25)12-29-26(34-24)36-9-7-16(13-36)6-8-28/h2-5,10-12,14-16H,6-7,9,13H2,1H3,(H,30,31,33)/t16-/m1/s1
• InChIKey: KXFUARGXRMTNPO-MRXNPFEDSA-N
• XLogP: 5.24
• TPSA: 117.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.98
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[4-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]acetonitrile?

The IUPAC name of 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) is 2-[(3S)-1-[4-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]acetonitrile.

What is the SMILES notation for 2-[(3S)-1-[4-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]acetonitrile?

The canonical SMILES for 2-[(3S)-1-[4-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]acetonitrile is Cn1cnc2cc(Oc3ccc(Nc4ncnc5cnc(N6CC[C@@H](CC#N)C6)nc45)cc3Cl)ccc21.

What is the InChIKey of 2-[(3S)-1-[4-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]acetonitrile?

The InChIKey is KXFUARGXRMTNPO-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H22ClN9O/c1-35-15-32-20-11-18(3-4-22(20)35)37-23-5-2-17(10-19(23)27)33-25-24-21(30-14-31-25)12-29-26(34-24)36-9-7-16(13-36)6-8-28/h2-5,10-12,14-16H,6-7,9,13H2,1H3,(H,30,31,33)/t16-/m1/s1.

What are the key properties of 2-[(3S)-1-[4-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]acetonitrile?

2-[(3S)-1-[4-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]acetonitrile has a molecular weight of 511.98 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-1-[4-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]acetonitrile is sourced from PubChem (CID 167318631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).