(3S,4S)-4-[[5-(cyclobutadienyl)-2-[2-[(3,6-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]pyrrolidin-3-ol

C25H20F2N8O — CID 118388774

About (3S,4S)-4-[[5-(cyclobutadienyl)-2-[2-[(3,6-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]pyrrolidin-3-ol

(3S,4S)-4-[[5-(cyclobutadienyl)-2-[2-[(3,6-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]pyrrolidin-3-ol (PubChem CID 118388774) has the molecular formula C25H20F2N8O and a molecular weight of 486.49 g/mol. Its IUPAC name is (3S,4S)-4-[[5-(cyclobutadienyl)-2-[2-[(3,6-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]pyrrolidin-3-ol.

Molecular Properties

• Compound Name: (3S,4S)-4-[[5-(cyclobutadienyl)-2-[2-[(3,6-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]pyrrolidin-3-ol
• PubChem CID: 118388774
• Molecular Formula: C25H20F2N8O
• Molecular Weight: 486.49 g/mol
• Exact Mass: 486.17
• IUPAC Name: (3S,4S)-4-[[5-(cyclobutadienyl)-2-[2-[(3,6-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]pyrrolidin-3-ol
• SMILES: O[C@H]1CNC[C@@H]1Nc1nc(-c2ccnc(Nc3nc(F)ccc3F)c2)nc2cncc(C3=CC=C3)c12
• InChI: InChI=1S/C25H20F2N8O/c26-16-4-5-20(27)33-24(16)34-21-8-14(6-7-30-21)23-32-18-11-28-9-15(13-2-1-3-13)22(18)25(35-23)31-17-10-29-12-19(17)36/h1-9,11,17,19,29,36H,10,12H2,(H,30,33,34)(H,31,32,35)/t17-,19-/m0/s1
• InChIKey: FEOQQRUFKDEMQA-HKUYNNGSSA-N
• XLogP: 3.20
• TPSA: 120.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.49
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[[5-(cyclobutadienyl)-2-[2-[(3,6-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]pyrrolidin-3-ol?

The IUPAC name of (3S,4S)-4-[[5-(cyclobutadienyl)-2-[2-[(3,6-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]pyrrolidin-3-ol (CID 118388774) is (3S,4S)-4-[[5-(cyclobutadienyl)-2-[2-[(3,6-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]pyrrolidin-3-ol.

What is the SMILES notation for (3S,4S)-4-[[5-(cyclobutadienyl)-2-[2-[(3,6-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]pyrrolidin-3-ol?

The canonical SMILES for (3S,4S)-4-[[5-(cyclobutadienyl)-2-[2-[(3,6-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]pyrrolidin-3-ol is O[C@H]1CNC[C@@H]1Nc1nc(-c2ccnc(Nc3nc(F)ccc3F)c2)nc2cncc(C3=CC=C3)c12.

What is the InChIKey of (3S,4S)-4-[[5-(cyclobutadienyl)-2-[2-[(3,6-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]pyrrolidin-3-ol?

The InChIKey is FEOQQRUFKDEMQA-HKUYNNGSSA-N. The full InChI is InChI=1S/C25H20F2N8O/c26-16-4-5-20(27)33-24(16)34-21-8-14(6-7-30-21)23-32-18-11-28-9-15(13-2-1-3-13)22(18)25(35-23)31-17-10-29-12-19(17)36/h1-9,11,17,19,29,36H,10,12H2,(H,30,33,34)(H,31,32,35)/t17-,19-/m0/s1.

What are the key properties of (3S,4S)-4-[[5-(cyclobutadienyl)-2-[2-[(3,6-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]pyrrolidin-3-ol?

(3S,4S)-4-[[5-(cyclobutadienyl)-2-[2-[(3,6-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]pyrrolidin-3-ol has a molecular weight of 486.49 g/mol, XLogP of 3.20, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-4-[[5-(cyclobutadienyl)-2-[2-[(3,6-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]pyrrolidin-3-ol is sourced from PubChem (CID 118388774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).