6-acetyl-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one

C21H28N4O5 — CID 155210476

IUPAC6-acetyl-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one
SMILESCC(=O)c1c(C)c2cnc(N[C@@H]3CCOC[C@H]3O)nc2n([C@@H]2CCC[C@@]2(C)O)c1=O
InChIInChI=1S/C21H28N4O5/c1-11-13-9-22-20(23-14-6-8-30-10-15(14)27)24-18(13)25(19(28)17(11)12(2)26)16-5-4-7-21(16,3)29/h9,14-16,27,29H,4-8,10H2,1-3H3,(H,22,23,24)/t14-,15-,16-,21-/m1/s1
InChIKeyVXZRTFJMWFQYND-WSOZGMELSA-N
MW416.48 g/mol
LogP1.34
Rot. Bonds4

About 6-acetyl-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one

6-acetyl-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 155210476) has the molecular formula C21H28N4O5 and a molecular weight of 416.48 g/mol. Its IUPAC name is 6-acetyl-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-acetyl-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one
PubChem CID155210476
Molecular FormulaC21H28N4O5
Molecular Weight416.48 g/mol
Exact Mass416.21
IUPAC Name6-acetyl-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one
SMILESCC(=O)c1c(C)c2cnc(N[C@@H]3CCOC[C@H]3O)nc2n([C@@H]2CCC[C@@]2(C)O)c1=O
InChIInChI=1S/C21H28N4O5/c1-11-13-9-22-20(23-14-6-8-30-10-15(14)27)24-18(13)25(19(28)17(11)12(2)26)16-5-4-7-21(16,3)29/h9,14-16,27,29H,4-8,10H2,1-3H3,(H,22,23,24)/t14-,15-,16-,21-/m1/s1
InChIKeyVXZRTFJMWFQYND-WSOZGMELSA-N
XLogP1.34
TPSA126.57 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 6-acetyl-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-acetyl-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-acetyl-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one (CID 155210476) is 6-acetyl-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-acetyl-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-acetyl-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one is CC(=O)c1c(C)c2cnc(N[C@@H]3CCOC[C@H]3O)nc2n([C@@H]2CCC[C@@]2(C)O)c1=O.
What is the InChIKey of 6-acetyl-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is VXZRTFJMWFQYND-WSOZGMELSA-N. The full InChI is InChI=1S/C21H28N4O5/c1-11-13-9-22-20(23-14-6-8-30-10-15(14)27)24-18(13)25(19(28)17(11)12(2)26)16-5-4-7-21(16,3)29/h9,14-16,27,29H,4-8,10H2,1-3H3,(H,22,23,24)/t14-,15-,16-,21-/m1/s1.
What are the key properties of 6-acetyl-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one?
6-acetyl-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 416.48 g/mol, XLogP of 1.34, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 155210476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).