N-[(3R,4S)-4-[[6-(3,5-dimethoxy-2,6-dimethylphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide

C25H29N5O5 — CID 90436766

About N-[(3R,4S)-4-[[6-(3,5-dimethoxy-2,6-dimethylphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide

N-[(3R,4S)-4-[[6-(3,5-dimethoxy-2,6-dimethylphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide (PubChem CID 90436766) has the molecular formula C25H29N5O5 and a molecular weight of 479.54 g/mol. Its IUPAC name is N-[(3R,4S)-4-[[6-(3,5-dimethoxy-2,6-dimethylphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(3R,4S)-4-[[6-(3,5-dimethoxy-2,6-dimethylphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
• PubChem CID: 90436766
• Molecular Formula: C25H29N5O5
• Molecular Weight: 479.54 g/mol
• Exact Mass: 479.22
• IUPAC Name: N-[(3R,4S)-4-[[6-(3,5-dimethoxy-2,6-dimethylphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
• SMILES: C=CC(=O)N[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(C)c(OC)cc(OC)c3C)c(=O)n(C)c2n1
• InChI: InChI=1S/C25H29N5O5/c1-7-21(31)27-17-11-35-12-18(17)28-25-26-10-15-8-16(24(32)30(4)23(15)29-25)22-13(2)19(33-5)9-20(34-6)14(22)3/h7-10,17-18H,1,11-12H2,2-6H3,(H,27,31)(H,26,28,29)/t17-,18+/m0/s1
• InChIKey: XMTUBCFDOXDZIL-ZWKOTPCHSA-N
• XLogP: 2.11
• TPSA: 116.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.54
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-[[6-(3,5-dimethoxy-2,6-dimethylphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide?

The IUPAC name of N-[(3R,4S)-4-[[6-(3,5-dimethoxy-2,6-dimethylphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide (CID 90436766) is N-[(3R,4S)-4-[[6-(3,5-dimethoxy-2,6-dimethylphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide.

What is the SMILES notation for N-[(3R,4S)-4-[[6-(3,5-dimethoxy-2,6-dimethylphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide?

The canonical SMILES for N-[(3R,4S)-4-[[6-(3,5-dimethoxy-2,6-dimethylphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide is C=CC(=O)N[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(C)c(OC)cc(OC)c3C)c(=O)n(C)c2n1.

What is the InChIKey of N-[(3R,4S)-4-[[6-(3,5-dimethoxy-2,6-dimethylphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide?

The InChIKey is XMTUBCFDOXDZIL-ZWKOTPCHSA-N. The full InChI is InChI=1S/C25H29N5O5/c1-7-21(31)27-17-11-35-12-18(17)28-25-26-10-15-8-16(24(32)30(4)23(15)29-25)22-13(2)19(33-5)9-20(34-6)14(22)3/h7-10,17-18H,1,11-12H2,2-6H3,(H,27,31)(H,26,28,29)/t17-,18+/m0/s1.

What are the key properties of N-[(3R,4S)-4-[[6-(3,5-dimethoxy-2,6-dimethylphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide?

N-[(3R,4S)-4-[[6-(3,5-dimethoxy-2,6-dimethylphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide has a molecular weight of 479.54 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,4S)-4-[[6-(3,5-dimethoxy-2,6-dimethylphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide is sourced from PubChem (CID 90436766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).