2-(furan-2-yl)-N-[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

C19H24N6O — CID 95896046

About 2-(furan-2-yl)-N-[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

2-(furan-2-yl)-N-[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (PubChem CID 95896046) has the molecular formula C19H24N6O and a molecular weight of 352.44 g/mol. Its IUPAC name is 2-(furan-2-yl)-N-[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.

Molecular Properties

• Compound Name: 2-(furan-2-yl)-N-[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
• PubChem CID: 95896046
• Molecular Formula: C19H24N6O
• Molecular Weight: 352.44 g/mol
• Exact Mass: 352.20
• IUPAC Name: 2-(furan-2-yl)-N-[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
• SMILES: Cc1cc(C[C@H](C)Nc2nc(-c3ccco3)nc3c2CCNCC3)n[nH]1
• InChI: InChI=1S/C19H24N6O/c1-12(10-14-11-13(2)24-25-14)21-18-15-5-7-20-8-6-16(15)22-19(23-18)17-4-3-9-26-17/h3-4,9,11-12,20H,5-8,10H2,1-2H3,(H,24,25)(H,21,22,23)/t12-/m0/s1
• InChIKey: OHTQITKWOZYLEJ-LBPRGKRZSA-N
• XLogP: 2.50
• TPSA: 91.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	352.44
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-yl)-N-[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?

The IUPAC name of 2-(furan-2-yl)-N-[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (CID 95896046) is 2-(furan-2-yl)-N-[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.

What is the SMILES notation for 2-(furan-2-yl)-N-[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?

The canonical SMILES for 2-(furan-2-yl)-N-[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is Cc1cc(C[C@H](C)Nc2nc(-c3ccco3)nc3c2CCNCC3)n[nH]1.

What is the InChIKey of 2-(furan-2-yl)-N-[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?

The InChIKey is OHTQITKWOZYLEJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H24N6O/c1-12(10-14-11-13(2)24-25-14)21-18-15-5-7-20-8-6-16(15)22-19(23-18)17-4-3-9-26-17/h3-4,9,11-12,20H,5-8,10H2,1-2H3,(H,24,25)(H,21,22,23)/t12-/m0/s1.

What are the key properties of 2-(furan-2-yl)-N-[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?

2-(furan-2-yl)-N-[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine has a molecular weight of 352.44 g/mol, XLogP of 2.50, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(furan-2-yl)-N-[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 95896046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).