N-[(3R,4S)-4-[[6-(2-chloro-3,5-dimethoxy-6-methylphenyl)-8-(2-methylmorpholin-4-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide

C28H33ClN6O5 — CID 139395515

About N-[(3R,4S)-4-[[6-(2-chloro-3,5-dimethoxy-6-methylphenyl)-8-(2-methylmorpholin-4-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide

N-[(3R,4S)-4-[[6-(2-chloro-3,5-dimethoxy-6-methylphenyl)-8-(2-methylmorpholin-4-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide (PubChem CID 139395515) has the molecular formula C28H33ClN6O5 and a molecular weight of 569.06 g/mol. Its IUPAC name is N-[(3R,4S)-4-[[6-(2-chloro-3,5-dimethoxy-6-methylphenyl)-8-(2-methylmorpholin-4-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(3R,4S)-4-[[6-(2-chloro-3,5-dimethoxy-6-methylphenyl)-8-(2-methylmorpholin-4-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
• PubChem CID: 139395515
• Molecular Formula: C28H33ClN6O5
• Molecular Weight: 569.06 g/mol
• Exact Mass: 568.22
• IUPAC Name: N-[(3R,4S)-4-[[6-(2-chloro-3,5-dimethoxy-6-methylphenyl)-8-(2-methylmorpholin-4-yl)pyrido[3,4-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)c3Cl)nc(N3CCOC(C)C3)c2n1
• InChI: InChI=1S/C28H33ClN6O5/c1-6-23(36)31-19-13-39-14-20(19)33-28-30-11-17-9-18(24-16(3)21(37-4)10-22(38-5)25(24)29)32-27(26(17)34-28)35-7-8-40-15(2)12-35/h6,9-11,15,19-20H,1,7-8,12-14H2,2-5H3,(H,31,36)(H,30,33,34)/t15?,19-,20+/m0/s1
• InChIKey: FHSSPYCSUFOCNS-RMSVRTADSA-N
• XLogP: 3.38
• TPSA: 119.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.06
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-(2-chloro-3,5-dimethoxy-6-methylphenyl)-8-(2-methylmorpholin-4-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide?

The IUPAC name of N-[(3R,4S)-4-[[6-(2-chloro-3,5-dimethoxy-6-methylphenyl)-8-(2-methylmorpholin-4-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide (CID 139395515) is N-[(3R,4S)-4-[[6-(2-chloro-3,5-dimethoxy-6-methylphenyl)-8-(2-methylmorpholin-4-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide.

What is the SMILES notation for N-[(3R,4S)-4-[[6-(2-chloro-3,5-dimethoxy-6-methylphenyl)-8-(2-methylmorpholin-4-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide?

The canonical SMILES for N-[(3R,4S)-4-[[6-(2-chloro-3,5-dimethoxy-6-methylphenyl)-8-(2-methylmorpholin-4-yl)pyrido[3,4-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)c3Cl)nc(N3CCOC(C)C3)c2n1.

What is the InChIKey of N-[(3R,4S)-4-[[6-(2-chloro-3,5-dimethoxy-6-methylphenyl)-8-(2-methylmorpholin-4-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide?

The InChIKey is FHSSPYCSUFOCNS-RMSVRTADSA-N. The full InChI is InChI=1S/C28H33ClN6O5/c1-6-23(36)31-19-13-39-14-20(19)33-28-30-11-17-9-18(24-16(3)21(37-4)10-22(38-5)25(24)29)32-27(26(17)34-28)35-7-8-40-15(2)12-35/h6,9-11,15,19-20H,1,7-8,12-14H2,2-5H3,(H,31,36)(H,30,33,34)/t15?,19-,20+/m0/s1.

What are the key properties of N-[(3R,4S)-4-[[6-(2-chloro-3,5-dimethoxy-6-methylphenyl)-8-(2-methylmorpholin-4-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide?

N-[(3R,4S)-4-[[6-(2-chloro-3,5-dimethoxy-6-methylphenyl)-8-(2-methylmorpholin-4-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide has a molecular weight of 569.06 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,4S)-4-[[6-(2-chloro-3,5-dimethoxy-6-methylphenyl)-8-(2-methylmorpholin-4-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide is sourced from PubChem (CID 139395515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).