(3S)-3-[[2-amino-5-[[2-methoxy-5-[1-(2-oxaspiro[3.3]heptan-6-yl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]hexan-1-ol

C35H44N6O3 — CID 177265643

About (3S)-3-[[2-amino-5-[[2-methoxy-5-[1-(2-oxaspiro[3.3]heptan-6-yl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]hexan-1-ol

(3S)-3-[[2-amino-5-[[2-methoxy-5-[1-(2-oxaspiro[3.3]heptan-6-yl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]hexan-1-ol (PubChem CID 177265643) has the molecular formula C35H44N6O3 and a molecular weight of 596.78 g/mol. Its IUPAC name is (3S)-3-[[2-amino-5-[[2-methoxy-5-[1-(2-oxaspiro[3.3]heptan-6-yl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]hexan-1-ol.

Molecular Properties

• Compound Name: (3S)-3-[[2-amino-5-[[2-methoxy-5-[1-(2-oxaspiro[3.3]heptan-6-yl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]hexan-1-ol
• PubChem CID: 177265643
• Molecular Formula: C35H44N6O3
• Molecular Weight: 596.78 g/mol
• Exact Mass: 596.35
• IUPAC Name: (3S)-3-[[2-amino-5-[[2-methoxy-5-[1-(2-oxaspiro[3.3]heptan-6-yl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]hexan-1-ol
• SMILES: CCC[C@@H](CCO)Nc1nc(N)nc2c3ccccc3n(Cc3cc(C4=CCCN(C5CC6(COC6)C5)C4)ccc3OC)c12
• InChI: InChI=1S/C35H44N6O3/c1-3-7-26(13-15-42)37-33-32-31(38-34(36)39-33)28-9-4-5-10-29(28)41(32)20-25-16-23(11-12-30(25)43-2)24-8-6-14-40(19-24)27-17-35(18-27)21-44-22-35/h4-5,8-12,16,26-27,42H,3,6-7,13-15,17-22H2,1-2H3,(H3,36,37,38,39)/t26-/m0/s1
• InChIKey: DNNIICQHKZGUSK-SANMLTNESA-N
• XLogP: 5.45
• TPSA: 110.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.78
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-amino-5-[[2-methoxy-5-[1-(2-oxaspiro[3.3]heptan-6-yl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]hexan-1-ol?

The IUPAC name of (3S)-3-[[2-amino-5-[[2-methoxy-5-[1-(2-oxaspiro[3.3]heptan-6-yl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]hexan-1-ol (CID 177265643) is (3S)-3-[[2-amino-5-[[2-methoxy-5-[1-(2-oxaspiro[3.3]heptan-6-yl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]hexan-1-ol.

What is the SMILES notation for (3S)-3-[[2-amino-5-[[2-methoxy-5-[1-(2-oxaspiro[3.3]heptan-6-yl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]hexan-1-ol?

The canonical SMILES for (3S)-3-[[2-amino-5-[[2-methoxy-5-[1-(2-oxaspiro[3.3]heptan-6-yl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]hexan-1-ol is CCC[C@@H](CCO)Nc1nc(N)nc2c3ccccc3n(Cc3cc(C4=CCCN(C5CC6(COC6)C5)C4)ccc3OC)c12.

What is the InChIKey of (3S)-3-[[2-amino-5-[[2-methoxy-5-[1-(2-oxaspiro[3.3]heptan-6-yl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]hexan-1-ol?

The InChIKey is DNNIICQHKZGUSK-SANMLTNESA-N. The full InChI is InChI=1S/C35H44N6O3/c1-3-7-26(13-15-42)37-33-32-31(38-34(36)39-33)28-9-4-5-10-29(28)41(32)20-25-16-23(11-12-30(25)43-2)24-8-6-14-40(19-24)27-17-35(18-27)21-44-22-35/h4-5,8-12,16,26-27,42H,3,6-7,13-15,17-22H2,1-2H3,(H3,36,37,38,39)/t26-/m0/s1.

What are the key properties of (3S)-3-[[2-amino-5-[[2-methoxy-5-[1-(2-oxaspiro[3.3]heptan-6-yl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]hexan-1-ol?

(3S)-3-[[2-amino-5-[[2-methoxy-5-[1-(2-oxaspiro[3.3]heptan-6-yl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]hexan-1-ol has a molecular weight of 596.78 g/mol, XLogP of 5.45, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[2-amino-5-[[2-methoxy-5-[1-(2-oxaspiro[3.3]heptan-6-yl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]hexan-1-ol is sourced from PubChem (CID 177265643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).