3-[(4-amino-6-oxo-2-pentyl-5,7-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]benzonitrile;4-amino-2-pentyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;ethane;methane

C47H66N10O2 — CID 159983743

IUPAC3-[(4-amino-6-oxo-2-pentyl-5,7-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]benzonitrile;4-amino-2-pentyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;ethane;methane
SMILESC.CC.CCCCCc1nc(N)c2c(n1)N(Cc1cccc(C#N)c1)CC(=O)C2.CCCCCc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CC(=O)C2
InChIInChI=1S/C24H33N5O.C20H23N5O.C2H6.CH4/c1-2-3-4-10-22-26-23(25)21-14-20(30)17-29(24(21)27-22)16-19-9-7-8-18(13-19)15-28-11-5-6-12-28;1-2-3-4-8-18-23-19(22)17-10-16(26)13-25(20(17)24-18)12-15-7-5-6-14(9-15)11-21;1-2;/h7-9,13H,2-6,10-12,14-17H2,1H3,(H2,25,26,27);5-7,9H,2-4,8,10,12-13H2,1H3,(H2,22,23,24);1-2H3;1H4
InChIKeyOGBKNKJRJQOSQA-UHFFFAOYSA-N
MW803.11 g/mol
LogP7.98
Rot. Bonds14

About 3-[(4-amino-6-oxo-2-pentyl-5,7-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]benzonitrile;4-amino-2-pentyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;ethane;methane

3-[(4-amino-6-oxo-2-pentyl-5,7-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]benzonitrile;4-amino-2-pentyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;ethane;methane (PubChem CID 159983743) has the molecular formula C47H66N10O2 and a molecular weight of 803.11 g/mol. Its IUPAC name is 3-[(4-amino-6-oxo-2-pentyl-5,7-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]benzonitrile;4-amino-2-pentyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;ethane;methane.

Molecular Properties

Compound Name3-[(4-amino-6-oxo-2-pentyl-5,7-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]benzonitrile;4-amino-2-pentyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;ethane;methane
PubChem CID159983743
Molecular FormulaC47H66N10O2
Molecular Weight803.11 g/mol
Exact Mass802.54
IUPAC Name3-[(4-amino-6-oxo-2-pentyl-5,7-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]benzonitrile;4-amino-2-pentyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;ethane;methane
SMILESC.CC.CCCCCc1nc(N)c2c(n1)N(Cc1cccc(C#N)c1)CC(=O)C2.CCCCCc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CC(=O)C2
InChIInChI=1S/C24H33N5O.C20H23N5O.C2H6.CH4/c1-2-3-4-10-22-26-23(25)21-14-20(30)17-29(24(21)27-22)16-19-9-7-8-18(13-19)15-28-11-5-6-12-28;1-2-3-4-8-18-23-19(22)17-10-16(26)13-25(20(17)24-18)12-15-7-5-6-14(9-15)11-21;1-2;/h7-9,13H,2-6,10-12,14-17H2,1H3,(H2,25,26,27);5-7,9H,2-4,8,10,12-13H2,1H3,(H2,22,23,24);1-2H3;1H4
InChIKeyOGBKNKJRJQOSQA-UHFFFAOYSA-N
XLogP7.98
TPSA171.25 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500803.11
LogP ≤ 57.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-[(4-amino-6-oxo-2-pentyl-5,7-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]benzonitrile;4-amino-2-pentyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;ethane;methane with MolForge

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Related Compounds

4-amino-2-(2-ethylbutoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one
CID 149468183
4-amino-2-(2,2-dimethylpropylamino)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one
CID 149108631
5-amino-7-(butylamino)-1-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,4-dihydro-1,6-naphthyridin-3-one
CID 58278123
4-amino-2-butoxy-9-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one
CID 157212091
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-[2-[ethoxy(methoxy)phosphoryl]ethylamino]-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one
CID 162084027
CID 159396456
CID 159396456
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
5-amino-7-butoxy-2,2-dimethyl-1-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4H-1,6-naphthyridin-3-one;5-amino-7-butoxy-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,4-dihydro-1,6-naphthyridin-3-one
CID 123280321
5-amino-7-phenylmethoxy-1-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,4-dihydro-1,6-naphthyridin-3-one
CID 58278167
5-amino-7-(butylamino)-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,4-dihydro-1,6-naphthyridin-3-one
CID 58278170
4-amino-2-butoxy-9-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one
CID 158506418

Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-6-oxo-2-pentyl-5,7-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]benzonitrile;4-amino-2-pentyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;ethane;methane?
The IUPAC name of 3-[(4-amino-6-oxo-2-pentyl-5,7-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]benzonitrile;4-amino-2-pentyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;ethane;methane (CID 159983743) is 3-[(4-amino-6-oxo-2-pentyl-5,7-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]benzonitrile;4-amino-2-pentyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;ethane;methane.
What is the SMILES notation for 3-[(4-amino-6-oxo-2-pentyl-5,7-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]benzonitrile;4-amino-2-pentyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;ethane;methane?
The canonical SMILES for 3-[(4-amino-6-oxo-2-pentyl-5,7-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]benzonitrile;4-amino-2-pentyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;ethane;methane is C.CC.CCCCCc1nc(N)c2c(n1)N(Cc1cccc(C#N)c1)CC(=O)C2.CCCCCc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CC(=O)C2.
What is the InChIKey of 3-[(4-amino-6-oxo-2-pentyl-5,7-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]benzonitrile;4-amino-2-pentyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;ethane;methane?
The InChIKey is OGBKNKJRJQOSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O.C20H23N5O.C2H6.CH4/c1-2-3-4-10-22-26-23(25)21-14-20(30)17-29(24(21)27-22)16-19-9-7-8-18(13-19)15-28-11-5-6-12-28;1-2-3-4-8-18-23-19(22)17-10-16(26)13-25(20(17)24-18)12-15-7-5-6-14(9-15)11-21;1-2;/h7-9,13H,2-6,10-12,14-17H2,1H3,(H2,25,26,27);5-7,9H,2-4,8,10,12-13H2,1H3,(H2,22,23,24);1-2H3;1H4.
What are the key properties of 3-[(4-amino-6-oxo-2-pentyl-5,7-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]benzonitrile;4-amino-2-pentyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;ethane;methane?
3-[(4-amino-6-oxo-2-pentyl-5,7-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]benzonitrile;4-amino-2-pentyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;ethane;methane has a molecular weight of 803.11 g/mol, XLogP of 7.98, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-6-oxo-2-pentyl-5,7-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]benzonitrile;4-amino-2-pentyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;ethane;methane is sourced from PubChem (CID 159983743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).