(2R)-2-cyclopropyl-1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[2-methyl-6-(1-oxo-1λ5-phospholan-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]phenyl]propan-2-ol

C26H30F3N4O2P — CID 171513059

About (2R)-2-cyclopropyl-1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[2-methyl-6-(1-oxo-1λ5-phospholan-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]phenyl]propan-2-ol

(2R)-2-cyclopropyl-1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[2-methyl-6-(1-oxo-1λ5-phospholan-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]phenyl]propan-2-ol (PubChem CID 171513059) has the molecular formula C26H30F3N4O2P and a molecular weight of 518.52 g/mol. Its IUPAC name is (2R)-2-cyclopropyl-1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[2-methyl-6-(1-oxo-1λ5-phospholan-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]phenyl]propan-2-ol.

Molecular Properties

• Compound Name: (2R)-2-cyclopropyl-1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[2-methyl-6-(1-oxo-1λ5-phospholan-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]phenyl]propan-2-ol
• PubChem CID: 171513059
• Molecular Formula: C26H30F3N4O2P
• Molecular Weight: 518.52 g/mol
• Exact Mass: 518.21
• IUPAC Name: (2R)-2-cyclopropyl-1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[2-methyl-6-(1-oxo-1λ5-phospholan-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]phenyl]propan-2-ol
• SMILES: Cc1nc(N[C@H](C)c2cccc(C(F)(F)[C@](C)(O)C3CC3)c2F)c2cc(P3(=O)CCCC3)ncc2n1
• InChI: InChI=1S/C26H30F3N4O2P/c1-15(18-7-6-8-20(23(18)27)26(28,29)25(3,34)17-9-10-17)31-24-19-13-22(36(35)11-4-5-12-36)30-14-21(19)32-16(2)33-24/h6-8,13-15,17,34H,4-5,9-12H2,1-3H3,(H,31,32,33)/t15-,25-/m1/s1
• InChIKey: OFHPZGMVWAFPOU-SGANQWHYSA-N
• XLogP: 5.68
• TPSA: 88.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.52
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyclopropyl-1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[2-methyl-6-(1-oxo-1λ5-phospholan-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]phenyl]propan-2-ol?

The IUPAC name of (2R)-2-cyclopropyl-1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[2-methyl-6-(1-oxo-1λ5-phospholan-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]phenyl]propan-2-ol (CID 171513059) is (2R)-2-cyclopropyl-1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[2-methyl-6-(1-oxo-1λ5-phospholan-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]phenyl]propan-2-ol.

What is the SMILES notation for (2R)-2-cyclopropyl-1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[2-methyl-6-(1-oxo-1λ5-phospholan-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]phenyl]propan-2-ol?

The canonical SMILES for (2R)-2-cyclopropyl-1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[2-methyl-6-(1-oxo-1λ5-phospholan-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]phenyl]propan-2-ol is Cc1nc(N[C@H](C)c2cccc(C(F)(F)[C@](C)(O)C3CC3)c2F)c2cc(P3(=O)CCCC3)ncc2n1.

What is the InChIKey of (2R)-2-cyclopropyl-1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[2-methyl-6-(1-oxo-1λ5-phospholan-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]phenyl]propan-2-ol?

The InChIKey is OFHPZGMVWAFPOU-SGANQWHYSA-N. The full InChI is InChI=1S/C26H30F3N4O2P/c1-15(18-7-6-8-20(23(18)27)26(28,29)25(3,34)17-9-10-17)31-24-19-13-22(36(35)11-4-5-12-36)30-14-21(19)32-16(2)33-24/h6-8,13-15,17,34H,4-5,9-12H2,1-3H3,(H,31,32,33)/t15-,25-/m1/s1.

What are the key properties of (2R)-2-cyclopropyl-1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[2-methyl-6-(1-oxo-1λ5-phospholan-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]phenyl]propan-2-ol?

(2R)-2-cyclopropyl-1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[2-methyl-6-(1-oxo-1λ5-phospholan-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]phenyl]propan-2-ol has a molecular weight of 518.52 g/mol, XLogP of 5.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-cyclopropyl-1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[2-methyl-6-(1-oxo-1λ5-phospholan-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]phenyl]propan-2-ol is sourced from PubChem (CID 171513059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).