N-[(3R,4S)-4-[[6-(2-chloro-5-methoxyphenyl)-8-(3,3-dimethylazetidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide

C26H29ClN6O3 — CID 163891279

About N-[(3R,4S)-4-[[6-(2-chloro-5-methoxyphenyl)-8-(3,3-dimethylazetidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide

N-[(3R,4S)-4-[[6-(2-chloro-5-methoxyphenyl)-8-(3,3-dimethylazetidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide (PubChem CID 163891279) has the molecular formula C26H29ClN6O3 and a molecular weight of 509.01 g/mol. Its IUPAC name is N-[(3R,4S)-4-[[6-(2-chloro-5-methoxyphenyl)-8-(3,3-dimethylazetidin-1-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-5-methoxyphenyl)-8-(3,3-dimethylazetidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
• PubChem CID: 163891279
• Molecular Formula: C26H29ClN6O3
• Molecular Weight: 509.01 g/mol
• Exact Mass: 508.20
• IUPAC Name: N-[(3R,4S)-4-[[6-(2-chloro-5-methoxyphenyl)-8-(3,3-dimethylazetidin-1-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(-c3cc(OC)ccc3Cl)nc(N3CC(C)(C)C3)c2n1
• InChI: InChI=1S/C26H29ClN6O3/c1-5-22(34)29-20-11-36-12-21(20)31-25-28-10-15-8-19(17-9-16(35-4)6-7-18(17)27)30-24(23(15)32-25)33-13-26(2,3)14-33/h5-10,20-21H,1,11-14H2,2-4H3,(H,29,34)(H,28,31,32)/t20-,21+/m0/s1
• InChIKey: QBSZWNZWYQGPKI-LEWJYISDSA-N
• XLogP: 3.68
• TPSA: 101.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.01
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-5-methoxyphenyl)-8-(3,3-dimethylazetidin-1-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-5-methoxyphenyl)-8-(3,3-dimethylazetidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide (CID 163891279) is N-[(3R,4S)-4-[[6-(2-chloro-5-methoxyphenyl)-8-(3,3-dimethylazetidin-1-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-5-methoxyphenyl)-8-(3,3-dimethylazetidin-1-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-5-methoxyphenyl)-8-(3,3-dimethylazetidin-1-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(-c3cc(OC)ccc3Cl)nc(N3CC(C)(C)C3)c2n1.

What is the InChIKey of N-[(3R,4S)-4-[[6-(2-chloro-5-methoxyphenyl)-8-(3,3-dimethylazetidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide?

The InChIKey is QBSZWNZWYQGPKI-LEWJYISDSA-N. The full InChI is InChI=1S/C26H29ClN6O3/c1-5-22(34)29-20-11-36-12-21(20)31-25-28-10-15-8-19(17-9-16(35-4)6-7-18(17)27)30-24(23(15)32-25)33-13-26(2,3)14-33/h5-10,20-21H,1,11-14H2,2-4H3,(H,29,34)(H,28,31,32)/t20-,21+/m0/s1.

What are the key properties of N-[(3R,4S)-4-[[6-(2-chloro-5-methoxyphenyl)-8-(3,3-dimethylazetidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide?

N-[(3R,4S)-4-[[6-(2-chloro-5-methoxyphenyl)-8-(3,3-dimethylazetidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide has a molecular weight of 509.01 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,4S)-4-[[6-(2-chloro-5-methoxyphenyl)-8-(3,3-dimethylazetidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide is sourced from PubChem (CID 163891279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).