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

C27H29F2N5O4 — CID 159322782

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

1-[(3R,4S)-4-[[4-(cyclopropylmethylamino)-2-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one (PubChem CID 159322782) has the molecular formula C27H29F2N5O4 and a molecular weight of 525.56 g/mol. Its IUPAC name is 1-[(3R,4S)-4-[[4-(cyclopropylmethylamino)-2-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one.

Molecular Properties

• Compound Name: 1-[(3R,4S)-4-[[4-(cyclopropylmethylamino)-2-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one
• PubChem CID: 159322782
• Molecular Formula: C27H29F2N5O4
• Molecular Weight: 525.56 g/mol
• Exact Mass: 525.22
• IUPAC Name: 1-[(3R,4S)-4-[[4-(cyclopropylmethylamino)-2-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one
• SMILES: C=CC(=O)C[C@H]1COC[C@H]1Nc1cc2c(NCC3CC3)nc(-c3c(F)c(OC)cc(OC)c3F)nc2cn1
• InChI: InChI=1S/C27H29F2N5O4/c1-4-16(35)7-15-12-38-13-19(15)32-22-8-17-18(11-30-22)33-27(34-26(17)31-10-14-5-6-14)23-24(28)20(36-2)9-21(37-3)25(23)29/h4,8-9,11,14-15,19H,1,5-7,10,12-13H2,2-3H3,(H,30,32)(H,31,33,34)/t15-,19+/m0/s1
• InChIKey: LDZAGBMBGVJVRX-HNAYVOBHSA-N
• XLogP: 4.38
• TPSA: 107.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.56
LogP ≤ 5	4.38
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-[[4-(cyclopropylmethylamino)-2-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one?

The IUPAC name of 1-[(3R,4S)-4-[[4-(cyclopropylmethylamino)-2-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one (CID 159322782) is 1-[(3R,4S)-4-[[4-(cyclopropylmethylamino)-2-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one.

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

The canonical SMILES for 1-[(3R,4S)-4-[[4-(cyclopropylmethylamino)-2-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one is C=CC(=O)C[C@H]1COC[C@H]1Nc1cc2c(NCC3CC3)nc(-c3c(F)c(OC)cc(OC)c3F)nc2cn1.

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

The InChIKey is LDZAGBMBGVJVRX-HNAYVOBHSA-N. The full InChI is InChI=1S/C27H29F2N5O4/c1-4-16(35)7-15-12-38-13-19(15)32-22-8-17-18(11-30-22)33-27(34-26(17)31-10-14-5-6-14)23-24(28)20(36-2)9-21(37-3)25(23)29/h4,8-9,11,14-15,19H,1,5-7,10,12-13H2,2-3H3,(H,30,32)(H,31,33,34)/t15-,19+/m0/s1.

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

1-[(3R,4S)-4-[[4-(cyclopropylmethylamino)-2-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one has a molecular weight of 525.56 g/mol, XLogP of 4.38, 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-[[4-(cyclopropylmethylamino)-2-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one is sourced from PubChem (CID 159322782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).