4-amino-2-butoxy-8-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one

C46H62N10O4 — CID 158042565

IUPAC4-amino-2-butoxy-8-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one
SMILESCCCCOc1nc(N)c2c(n1)N(Cc1ccc(CN3CCCC3)cc1)CC(=O)C2.CCCCOc1nc(N)c2c(n1)N(Cc1ccccc1CN1CCCC1)CC(=O)C2
InChIInChI=1S/2C23H31N5O2/c1-2-3-12-30-23-25-21(24)20-13-19(29)16-28(22(20)26-23)15-18-8-6-17(7-9-18)14-27-10-4-5-11-27;1-2-3-12-30-23-25-21(24)20-13-19(29)16-28(22(20)26-23)15-18-9-5-4-8-17(18)14-27-10-6-7-11-27/h6-9H,2-5,10-16H2,1H3,(H2,24,25,26);4-5,8-9H,2-3,6-7,10-16H2,1H3,(H2,24,25,26)
InChIKeyFINJPYSMPVBXGH-UHFFFAOYSA-N
MW819.07 g/mol
LogP5.93
Rot. Bonds16

About 4-amino-2-butoxy-8-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one

4-amino-2-butoxy-8-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one (PubChem CID 158042565) has the molecular formula C46H62N10O4 and a molecular weight of 819.07 g/mol. Its IUPAC name is 4-amino-2-butoxy-8-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-butoxy-8-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one
PubChem CID158042565
Molecular FormulaC46H62N10O4
Molecular Weight819.07 g/mol
Exact Mass818.50
IUPAC Name4-amino-2-butoxy-8-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one
SMILESCCCCOc1nc(N)c2c(n1)N(Cc1ccc(CN3CCCC3)cc1)CC(=O)C2.CCCCOc1nc(N)c2c(n1)N(Cc1ccccc1CN1CCCC1)CC(=O)C2
InChIInChI=1S/2C23H31N5O2/c1-2-3-12-30-23-25-21(24)20-13-19(29)16-28(22(20)26-23)15-18-8-6-17(7-9-18)14-27-10-4-5-11-27;1-2-3-12-30-23-25-21(24)20-13-19(29)16-28(22(20)26-23)15-18-9-5-4-8-17(18)14-27-10-6-7-11-27/h6-9H,2-5,10-16H2,1H3,(H2,24,25,26);4-5,8-9H,2-3,6-7,10-16H2,1H3,(H2,24,25,26)
InChIKeyFINJPYSMPVBXGH-UHFFFAOYSA-N
XLogP5.93
TPSA169.16 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500819.07
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-amino-2-butoxy-8-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-2-butoxy-8-[(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one
CID 91571610
4-Amino-2-butoxy-8-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one
CID 147112630
4-amino-2-[(2S)-pentan-2-yl]oxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one
CID 147127953
4-amino-2-[(2R)-pentan-2-yl]oxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one
CID 147127954
4-Amino-2-butoxy-8-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one
CID 147337497
4-Amino-2-butoxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one
CID 147432858
4-amino-2-[(2S)-pentan-2-yl]oxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one
CID 147436808
4-amino-2-[(2R)-pentan-2-yl]oxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one
CID 147436809
4-Amino-2-pentan-2-yloxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one
CID 147436810
4-Amino-2-butoxy-8-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)-5,7-dihydropyrido[2,3-d]pyrimidin-6-one
CID 147586109
4-amino-2-butoxy-8-[(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one
CID 147592003
4-amino-2-butoxy-8-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one
CID 147603413

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-butoxy-8-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-2-butoxy-8-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one (CID 158042565) is 4-amino-2-butoxy-8-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-butoxy-8-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-2-butoxy-8-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one is CCCCOc1nc(N)c2c(n1)N(Cc1ccc(CN3CCCC3)cc1)CC(=O)C2.CCCCOc1nc(N)c2c(n1)N(Cc1ccccc1CN1CCCC1)CC(=O)C2.
What is the InChIKey of 4-amino-2-butoxy-8-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one?
The InChIKey is FINJPYSMPVBXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H31N5O2/c1-2-3-12-30-23-25-21(24)20-13-19(29)16-28(22(20)26-23)15-18-8-6-17(7-9-18)14-27-10-4-5-11-27;1-2-3-12-30-23-25-21(24)20-13-19(29)16-28(22(20)26-23)15-18-9-5-4-8-17(18)14-27-10-6-7-11-27/h6-9H,2-5,10-16H2,1H3,(H2,24,25,26);4-5,8-9H,2-3,6-7,10-16H2,1H3,(H2,24,25,26).
What are the key properties of 4-amino-2-butoxy-8-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one?
4-amino-2-butoxy-8-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one has a molecular weight of 819.07 g/mol, XLogP of 5.93, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-butoxy-8-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 158042565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).