(2R)-6-[2-amino-4-[[(2R)-4-[2-amino-7-fluoro-4-[[(3R)-1-fluoro-2-hydroxyheptan-3-yl]amino]-2H-pyrido[3,2-d]pyrimidin-1-yl]-1-hydroxyhexan-2-yl]amino]-7-ethoxy-2H-pyrido[3,2-d]pyrimidin-1-yl]-2-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylheptan-1-ol

C44H65F2N15O4 — CID 145149405

About (2R)-6-[2-amino-4-[[(2R)-4-[2-amino-7-fluoro-4-[[(3R)-1-fluoro-2-hydroxyheptan-3-yl]amino]-2H-pyrido[3,2-d]pyrimidin-1-yl]-1-hydroxyhexan-2-yl]amino]-7-ethoxy-2H-pyrido[3,2-d]pyrimidin-1-yl]-2-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylheptan-1-ol

(2R)-6-[2-amino-4-[[(2R)-4-[2-amino-7-fluoro-4-[[(3R)-1-fluoro-2-hydroxyheptan-3-yl]amino]-2H-pyrido[3,2-d]pyrimidin-1-yl]-1-hydroxyhexan-2-yl]amino]-7-ethoxy-2H-pyrido[3,2-d]pyrimidin-1-yl]-2-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylheptan-1-ol (PubChem CID 145149405) has the molecular formula C44H65F2N15O4 and a molecular weight of 906.10 g/mol. Its IUPAC name is (2R)-6-[2-amino-4-[[(2R)-4-[2-amino-7-fluoro-4-[[(3R)-1-fluoro-2-hydroxyheptan-3-yl]amino]-2H-pyrido[3,2-d]pyrimidin-1-yl]-1-hydroxyhexan-2-yl]amino]-7-ethoxy-2H-pyrido[3,2-d]pyrimidin-1-yl]-2-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylheptan-1-ol.

Molecular Properties

• Compound Name: (2R)-6-[2-amino-4-[[(2R)-4-[2-amino-7-fluoro-4-[[(3R)-1-fluoro-2-hydroxyheptan-3-yl]amino]-2H-pyrido[3,2-d]pyrimidin-1-yl]-1-hydroxyhexan-2-yl]amino]-7-ethoxy-2H-pyrido[3,2-d]pyrimidin-1-yl]-2-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylheptan-1-ol
• PubChem CID: 145149405
• Molecular Formula: C44H65F2N15O4
• Molecular Weight: 906.10 g/mol
• Exact Mass: 905.53
• IUPAC Name: (2R)-6-[2-amino-4-[[(2R)-4-[2-amino-7-fluoro-4-[[(3R)-1-fluoro-2-hydroxyheptan-3-yl]amino]-2H-pyrido[3,2-d]pyrimidin-1-yl]-1-hydroxyhexan-2-yl]amino]-7-ethoxy-2H-pyrido[3,2-d]pyrimidin-1-yl]-2-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylheptan-1-ol
• SMILES: CCCC[C@@H](NC1=NC(N)N(C(CC)C[C@H](CO)NC2=NC(N)N(C(C)CCC[C@](C)(CO)Nc3nc(N)nc4cccnc34)c3cc(OCC)cnc32)c2cc(F)cnc21)C(O)CF
• InChI: InChI=1S/C44H65F2N15O4/c1-6-9-13-30(34(64)20-45)54-39-36-32(17-26(46)21-51-36)61(43(49)58-39)28(7-2)18-27(23-62)53-38-37-33(19-29(22-52-37)65-8-3)60(42(48)57-38)25(4)12-10-15-44(5,24-63)59-40-35-31(14-11-16-50-35)55-41(47)56-40/h11,14,16-17,19,21-22,25,27-28,30,34,42-43,62-64H,6-10,12-13,15,18,20,23-24,48-49H2,1-5H3,(H,53,57)(H,54,58)(H3,47,55,56,59)/t25?,27-,28?,30-,34?,42?,43?,44-/m1/s1
• InChIKey: OWOJZNRQVRGEOH-OSVBMEHMSA-N
• XLogP: 3.27
• TPSA: 279.72 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 22
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	906.10
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of (2R)-6-[2-amino-4-[[(2R)-4-[2-amino-7-fluoro-4-[[(3R)-1-fluoro-2-hydroxyheptan-3-yl]amino]-2H-pyrido[3,2-d]pyrimidin-1-yl]-1-hydroxyhexan-2-yl]amino]-7-ethoxy-2H-pyrido[3,2-d]pyrimidin-1-yl]-2-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylheptan-1-ol?

The IUPAC name of (2R)-6-[2-amino-4-[[(2R)-4-[2-amino-7-fluoro-4-[[(3R)-1-fluoro-2-hydroxyheptan-3-yl]amino]-2H-pyrido[3,2-d]pyrimidin-1-yl]-1-hydroxyhexan-2-yl]amino]-7-ethoxy-2H-pyrido[3,2-d]pyrimidin-1-yl]-2-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylheptan-1-ol (CID 145149405) is (2R)-6-[2-amino-4-[[(2R)-4-[2-amino-7-fluoro-4-[[(3R)-1-fluoro-2-hydroxyheptan-3-yl]amino]-2H-pyrido[3,2-d]pyrimidin-1-yl]-1-hydroxyhexan-2-yl]amino]-7-ethoxy-2H-pyrido[3,2-d]pyrimidin-1-yl]-2-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylheptan-1-ol.

What is the SMILES notation for (2R)-6-[2-amino-4-[[(2R)-4-[2-amino-7-fluoro-4-[[(3R)-1-fluoro-2-hydroxyheptan-3-yl]amino]-2H-pyrido[3,2-d]pyrimidin-1-yl]-1-hydroxyhexan-2-yl]amino]-7-ethoxy-2H-pyrido[3,2-d]pyrimidin-1-yl]-2-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylheptan-1-ol?

The canonical SMILES for (2R)-6-[2-amino-4-[[(2R)-4-[2-amino-7-fluoro-4-[[(3R)-1-fluoro-2-hydroxyheptan-3-yl]amino]-2H-pyrido[3,2-d]pyrimidin-1-yl]-1-hydroxyhexan-2-yl]amino]-7-ethoxy-2H-pyrido[3,2-d]pyrimidin-1-yl]-2-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylheptan-1-ol is CCCC[C@@H](NC1=NC(N)N(C(CC)C[C@H](CO)NC2=NC(N)N(C(C)CCC[C@](C)(CO)Nc3nc(N)nc4cccnc34)c3cc(OCC)cnc32)c2cc(F)cnc21)C(O)CF.

What is the InChIKey of (2R)-6-[2-amino-4-[[(2R)-4-[2-amino-7-fluoro-4-[[(3R)-1-fluoro-2-hydroxyheptan-3-yl]amino]-2H-pyrido[3,2-d]pyrimidin-1-yl]-1-hydroxyhexan-2-yl]amino]-7-ethoxy-2H-pyrido[3,2-d]pyrimidin-1-yl]-2-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylheptan-1-ol?

The InChIKey is OWOJZNRQVRGEOH-OSVBMEHMSA-N. The full InChI is InChI=1S/C44H65F2N15O4/c1-6-9-13-30(34(64)20-45)54-39-36-32(17-26(46)21-51-36)61(43(49)58-39)28(7-2)18-27(23-62)53-38-37-33(19-29(22-52-37)65-8-3)60(42(48)57-38)25(4)12-10-15-44(5,24-63)59-40-35-31(14-11-16-50-35)55-41(47)56-40/h11,14,16-17,19,21-22,25,27-28,30,34,42-43,62-64H,6-10,12-13,15,18,20,23-24,48-49H2,1-5H3,(H,53,57)(H,54,58)(H3,47,55,56,59)/t25?,27-,28?,30-,34?,42?,43?,44-/m1/s1.

What are the key properties of (2R)-6-[2-amino-4-[[(2R)-4-[2-amino-7-fluoro-4-[[(3R)-1-fluoro-2-hydroxyheptan-3-yl]amino]-2H-pyrido[3,2-d]pyrimidin-1-yl]-1-hydroxyhexan-2-yl]amino]-7-ethoxy-2H-pyrido[3,2-d]pyrimidin-1-yl]-2-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylheptan-1-ol?

(2R)-6-[2-amino-4-[[(2R)-4-[2-amino-7-fluoro-4-[[(3R)-1-fluoro-2-hydroxyheptan-3-yl]amino]-2H-pyrido[3,2-d]pyrimidin-1-yl]-1-hydroxyhexan-2-yl]amino]-7-ethoxy-2H-pyrido[3,2-d]pyrimidin-1-yl]-2-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylheptan-1-ol has a molecular weight of 906.10 g/mol, XLogP of 3.27, 22 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-6-[2-amino-4-[[(2R)-4-[2-amino-7-fluoro-4-[[(3R)-1-fluoro-2-hydroxyheptan-3-yl]amino]-2H-pyrido[3,2-d]pyrimidin-1-yl]-1-hydroxyhexan-2-yl]amino]-7-ethoxy-2H-pyrido[3,2-d]pyrimidin-1-yl]-2-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylheptan-1-ol is sourced from PubChem (CID 145149405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).