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

C21H28N4O4 — CID 155210504

IUPAC6-acetyl-2-[[(3R,4S)-3-hydroxyoxan-4-yl]amino]-5-methyl-8-[(1R,2S)-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCC(=O)c1c(C)c2cnc(N[C@H]3CCOC[C@@H]3O)nc2n([C@@H]2CCC[C@@H]2C)c1=O
InChIInChI=1S/C21H28N4O4/c1-11-5-4-6-16(11)25-19-14(12(2)18(13(3)26)20(25)28)9-22-21(24-19)23-15-7-8-29-10-17(15)27/h9,11,15-17,27H,4-8,10H2,1-3H3,(H,22,23,24)/t11-,15-,16+,17-/m0/s1
InChIKeyVBGIUUAJXDRAPC-UQCMEYCASA-N
MW400.48 g/mol
LogP2.23
Rot. Bonds4

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

6-acetyl-2-[[(3R,4S)-3-hydroxyoxan-4-yl]amino]-5-methyl-8-[(1R,2S)-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 155210504) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is 6-acetyl-2-[[(3R,4S)-3-hydroxyoxan-4-yl]amino]-5-methyl-8-[(1R,2S)-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-acetyl-2-[[(3R,4S)-3-hydroxyoxan-4-yl]amino]-5-methyl-8-[(1R,2S)-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one
PubChem CID155210504
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Name6-acetyl-2-[[(3R,4S)-3-hydroxyoxan-4-yl]amino]-5-methyl-8-[(1R,2S)-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCC(=O)c1c(C)c2cnc(N[C@H]3CCOC[C@@H]3O)nc2n([C@@H]2CCC[C@@H]2C)c1=O
InChIInChI=1S/C21H28N4O4/c1-11-5-4-6-16(11)25-19-14(12(2)18(13(3)26)20(25)28)9-22-21(24-19)23-15-7-8-29-10-17(15)27/h9,11,15-17,27H,4-8,10H2,1-3H3,(H,22,23,24)/t11-,15-,16+,17-/m0/s1
InChIKeyVBGIUUAJXDRAPC-UQCMEYCASA-N
XLogP2.23
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 6-acetyl-2-[[(3R,4S)-3-hydroxyoxan-4-yl]amino]-5-methyl-8-[(1R,2S)-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-acetyl-2-[[(3R,4S)-3-hydroxyoxan-4-yl]amino]-5-methyl-8-[(1R,2S)-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one (CID 155210504) is 6-acetyl-2-[[(3R,4S)-3-hydroxyoxan-4-yl]amino]-5-methyl-8-[(1R,2S)-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-acetyl-2-[[(3R,4S)-3-hydroxyoxan-4-yl]amino]-5-methyl-8-[(1R,2S)-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-acetyl-2-[[(3R,4S)-3-hydroxyoxan-4-yl]amino]-5-methyl-8-[(1R,2S)-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one is CC(=O)c1c(C)c2cnc(N[C@H]3CCOC[C@@H]3O)nc2n([C@@H]2CCC[C@@H]2C)c1=O.
What is the InChIKey of 6-acetyl-2-[[(3R,4S)-3-hydroxyoxan-4-yl]amino]-5-methyl-8-[(1R,2S)-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is VBGIUUAJXDRAPC-UQCMEYCASA-N. The full InChI is InChI=1S/C21H28N4O4/c1-11-5-4-6-16(11)25-19-14(12(2)18(13(3)26)20(25)28)9-22-21(24-19)23-15-7-8-29-10-17(15)27/h9,11,15-17,27H,4-8,10H2,1-3H3,(H,22,23,24)/t11-,15-,16+,17-/m0/s1.
What are the key properties of 6-acetyl-2-[[(3R,4S)-3-hydroxyoxan-4-yl]amino]-5-methyl-8-[(1R,2S)-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one?
6-acetyl-2-[[(3R,4S)-3-hydroxyoxan-4-yl]amino]-5-methyl-8-[(1R,2S)-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 400.48 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-2-[[(3R,4S)-3-hydroxyoxan-4-yl]amino]-5-methyl-8-[(1R,2S)-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 155210504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).