4-amino-2-butoxy-8-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-8-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)-5,7-dihydropyrido[2,3-d]pyrimidin-6-one

C46H60N10O4 — CID 157160994

About 4-amino-2-butoxy-8-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-8-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)-5,7-dihydropyrido[2,3-d]pyrimidin-6-one

4-amino-2-butoxy-8-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-8-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)-5,7-dihydropyrido[2,3-d]pyrimidin-6-one (PubChem CID 157160994) has the molecular formula C46H60N10O4 and a molecular weight of 817.05 g/mol. Its IUPAC name is 4-amino-2-butoxy-8-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-8-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)-5,7-dihydropyrido[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: 4-amino-2-butoxy-8-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-8-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)-5,7-dihydropyrido[2,3-d]pyrimidin-6-one
• PubChem CID: 157160994
• Molecular Formula: C46H60N10O4
• Molecular Weight: 817.05 g/mol
• Exact Mass: 816.48
• IUPAC Name: 4-amino-2-butoxy-8-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-8-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)-5,7-dihydropyrido[2,3-d]pyrimidin-6-one
• SMILES: CCCCOc1nc(N)c2c(n1)N(Cc1ccc3c(c1)CN(CC1CC1)CC3)CC(=O)C2.CCCCOc1nc(N)c2c(n1)N(Cc1ccc3c(c1)CNCC3)CC(=O)C2
• InChI: InChI=1S/C25H33N5O2.C21H27N5O2/c1-2-3-10-32-25-27-23(26)22-12-21(31)16-30(24(22)28-25)14-18-6-7-19-8-9-29(13-17-4-5-17)15-20(19)11-18;1-2-3-8-28-21-24-19(22)18-10-17(27)13-26(20(18)25-21)12-14-4-5-15-6-7-23-11-16(15)9-14/h6-7,11,17H,2-5,8-10,12-16H2,1H3,(H2,26,27,28);4-5,9,23H,2-3,6-8,10-13H2,1H3,(H2,22,24,25)
• InChIKey: AMJJJHWQWXDVGE-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 177.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	817.05
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-butoxy-8-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-8-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)-5,7-dihydropyrido[2,3-d]pyrimidin-6-one?

The IUPAC name of 4-amino-2-butoxy-8-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-8-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)-5,7-dihydropyrido[2,3-d]pyrimidin-6-one (CID 157160994) is 4-amino-2-butoxy-8-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-8-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)-5,7-dihydropyrido[2,3-d]pyrimidin-6-one.

What is the SMILES notation for 4-amino-2-butoxy-8-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-8-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)-5,7-dihydropyrido[2,3-d]pyrimidin-6-one?

The canonical SMILES for 4-amino-2-butoxy-8-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-8-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)-5,7-dihydropyrido[2,3-d]pyrimidin-6-one is CCCCOc1nc(N)c2c(n1)N(Cc1ccc3c(c1)CN(CC1CC1)CC3)CC(=O)C2.CCCCOc1nc(N)c2c(n1)N(Cc1ccc3c(c1)CNCC3)CC(=O)C2.

What is the InChIKey of 4-amino-2-butoxy-8-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-8-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)-5,7-dihydropyrido[2,3-d]pyrimidin-6-one?

The InChIKey is AMJJJHWQWXDVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O2.C21H27N5O2/c1-2-3-10-32-25-27-23(26)22-12-21(31)16-30(24(22)28-25)14-18-6-7-19-8-9-29(13-17-4-5-17)15-20(19)11-18;1-2-3-8-28-21-24-19(22)18-10-17(27)13-26(20(18)25-21)12-14-4-5-15-6-7-23-11-16(15)9-14/h6-7,11,17H,2-5,8-10,12-16H2,1H3,(H2,26,27,28);4-5,9,23H,2-3,6-8,10-13H2,1H3,(H2,22,24,25).

What are the key properties of 4-amino-2-butoxy-8-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-8-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)-5,7-dihydropyrido[2,3-d]pyrimidin-6-one?

4-amino-2-butoxy-8-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-8-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)-5,7-dihydropyrido[2,3-d]pyrimidin-6-one has a molecular weight of 817.05 g/mol, XLogP of 5.15, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-butoxy-8-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-8-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)-5,7-dihydropyrido[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 157160994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).