1-[(3R,4S)-4-[[8-(benzylamino)-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one

C30H29Cl2N5O4 — CID 158268660

About 1-[(3R,4S)-4-[[8-(benzylamino)-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one

1-[(3R,4S)-4-[[8-(benzylamino)-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one (PubChem CID 158268660) has the molecular formula C30H29Cl2N5O4 and a molecular weight of 594.50 g/mol. Its IUPAC name is 1-[(3R,4S)-4-[[8-(benzylamino)-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one.

Molecular Properties

• Compound Name: 1-[(3R,4S)-4-[[8-(benzylamino)-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one
• PubChem CID: 158268660
• Molecular Formula: C30H29Cl2N5O4
• Molecular Weight: 594.50 g/mol
• Exact Mass: 593.16
• IUPAC Name: 1-[(3R,4S)-4-[[8-(benzylamino)-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one
• SMILES: C=CC(=O)C[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NCc3ccccc3)c2n1
• InChI: InChI=1S/C30H29Cl2N5O4/c1-4-20(38)10-19-15-41-16-22(19)36-30-34-14-18-11-21(25-26(31)23(39-2)12-24(40-3)27(25)32)35-29(28(18)37-30)33-13-17-8-6-5-7-9-17/h4-9,11-12,14,19,22H,1,10,13,15-16H2,2-3H3,(H,33,35)(H,34,36,37)/t19-,22+/m0/s1
• InChIKey: ZWTAPIFOOLILCZ-SIKLNZKXSA-N
• XLogP: 6.20
• TPSA: 107.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.50
LogP ≤ 5	6.20
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 1-[(3R,4S)-4-[[8-(benzylamino)-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one?

The IUPAC name of 1-[(3R,4S)-4-[[8-(benzylamino)-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one (CID 158268660) is 1-[(3R,4S)-4-[[8-(benzylamino)-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one.

What is the SMILES notation for 1-[(3R,4S)-4-[[8-(benzylamino)-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one?

The canonical SMILES for 1-[(3R,4S)-4-[[8-(benzylamino)-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one is C=CC(=O)C[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NCc3ccccc3)c2n1.

What is the InChIKey of 1-[(3R,4S)-4-[[8-(benzylamino)-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one?

The InChIKey is ZWTAPIFOOLILCZ-SIKLNZKXSA-N. The full InChI is InChI=1S/C30H29Cl2N5O4/c1-4-20(38)10-19-15-41-16-22(19)36-30-34-14-18-11-21(25-26(31)23(39-2)12-24(40-3)27(25)32)35-29(28(18)37-30)33-13-17-8-6-5-7-9-17/h4-9,11-12,14,19,22H,1,10,13,15-16H2,2-3H3,(H,33,35)(H,34,36,37)/t19-,22+/m0/s1.

What are the key properties of 1-[(3R,4S)-4-[[8-(benzylamino)-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one?

1-[(3R,4S)-4-[[8-(benzylamino)-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one has a molecular weight of 594.50 g/mol, XLogP of 6.20, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,4S)-4-[[8-(benzylamino)-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one is sourced from PubChem (CID 158268660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).