2-ethyl-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

C19H27N7 — CID 95869294

About 2-ethyl-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

2-ethyl-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (PubChem CID 95869294) has the molecular formula C19H27N7 and a molecular weight of 353.47 g/mol. Its IUPAC name is 2-ethyl-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.

Molecular Properties

• Compound Name: 2-ethyl-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
• PubChem CID: 95869294
• Molecular Formula: C19H27N7
• Molecular Weight: 353.47 g/mol
• Exact Mass: 353.23
• IUPAC Name: 2-ethyl-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
• SMILES: CCc1nc2c(c(N[C@@H]3CCCN(c4ncccn4)C3)n1)CCNCC2
• InChI: InChI=1S/C19H27N7/c1-2-17-24-16-7-11-20-10-6-15(16)18(25-17)23-14-5-3-12-26(13-14)19-21-8-4-9-22-19/h4,8-9,14,20H,2-3,5-7,10-13H2,1H3,(H,23,24,25)/t14-/m1/s1
• InChIKey: BXQKAAHYXGJMIY-CQSZACIVSA-N
• XLogP: 1.60
• TPSA: 78.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	353.47
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?

The IUPAC name of 2-ethyl-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (CID 95869294) is 2-ethyl-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.

What is the SMILES notation for 2-ethyl-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?

The canonical SMILES for 2-ethyl-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is CCc1nc2c(c(N[C@@H]3CCCN(c4ncccn4)C3)n1)CCNCC2.

What is the InChIKey of 2-ethyl-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?

The InChIKey is BXQKAAHYXGJMIY-CQSZACIVSA-N. The full InChI is InChI=1S/C19H27N7/c1-2-17-24-16-7-11-20-10-6-15(16)18(25-17)23-14-5-3-12-26(13-14)19-21-8-4-9-22-19/h4,8-9,14,20H,2-3,5-7,10-13H2,1H3,(H,23,24,25)/t14-/m1/s1.

What are the key properties of 2-ethyl-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?

2-ethyl-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine has a molecular weight of 353.47 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 95869294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).