N-ethyl-6-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-1H-benzimidazol-2-amine

C25H29N9O — CID 59239294

About N-ethyl-6-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-1H-benzimidazol-2-amine

N-ethyl-6-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-1H-benzimidazol-2-amine (PubChem CID 59239294) has the molecular formula C25H29N9O and a molecular weight of 471.57 g/mol. Its IUPAC name is N-ethyl-6-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-1H-benzimidazol-2-amine.

Molecular Properties

• Compound Name: N-ethyl-6-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-1H-benzimidazol-2-amine
• PubChem CID: 59239294
• Molecular Formula: C25H29N9O
• Molecular Weight: 471.57 g/mol
• Exact Mass: 471.25
• IUPAC Name: N-ethyl-6-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-1H-benzimidazol-2-amine
• SMILES: CCNc1nc2ccc(-c3nc4c(c(N5CCOC[C@@H]5C)n3)CCN(c3ncccn3)C4)cc2[nH]1
• InChI: InChI=1S/C25H29N9O/c1-3-26-24-30-19-6-5-17(13-20(19)31-24)22-29-21-14-33(25-27-8-4-9-28-25)10-7-18(21)23(32-22)34-11-12-35-15-16(34)2/h4-6,8-9,13,16H,3,7,10-12,14-15H2,1-2H3,(H2,26,30,31)/t16-/m0/s1
• InChIKey: GIKVODIMCWWYSL-INIZCTEOSA-N
• XLogP: 3.03
• TPSA: 107.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.57
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-ethyl-6-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-1H-benzimidazol-2-amine?

The IUPAC name of N-ethyl-6-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-1H-benzimidazol-2-amine (CID 59239294) is N-ethyl-6-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-1H-benzimidazol-2-amine.

What is the SMILES notation for N-ethyl-6-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-1H-benzimidazol-2-amine?

The canonical SMILES for N-ethyl-6-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-1H-benzimidazol-2-amine is CCNc1nc2ccc(-c3nc4c(c(N5CCOC[C@@H]5C)n3)CCN(c3ncccn3)C4)cc2[nH]1.

What is the InChIKey of N-ethyl-6-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-1H-benzimidazol-2-amine?

The InChIKey is GIKVODIMCWWYSL-INIZCTEOSA-N. The full InChI is InChI=1S/C25H29N9O/c1-3-26-24-30-19-6-5-17(13-20(19)31-24)22-29-21-14-33(25-27-8-4-9-28-25)10-7-18(21)23(32-22)34-11-12-35-15-16(34)2/h4-6,8-9,13,16H,3,7,10-12,14-15H2,1-2H3,(H2,26,30,31)/t16-/m0/s1.

What are the key properties of N-ethyl-6-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-1H-benzimidazol-2-amine?

N-ethyl-6-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-1H-benzimidazol-2-amine has a molecular weight of 471.57 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-6-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-1H-benzimidazol-2-amine is sourced from PubChem (CID 59239294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).