(2S)-2-[[2-amino-5-[[2-methoxy-5-[[[(3S)-oxolan-3-yl]amino]methyl]-3-pyridinyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]pentan-1-ol

C27H35N7O3 — CID 177265613

About (2S)-2-[[2-amino-5-[[2-methoxy-5-[[[(3S)-oxolan-3-yl]amino]methyl]-3-pyridinyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]pentan-1-ol

(2S)-2-[[2-amino-5-[[2-methoxy-5-[[[(3S)-oxolan-3-yl]amino]methyl]-3-pyridinyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]pentan-1-ol (PubChem CID 177265613) has the molecular formula C27H35N7O3 and a molecular weight of 505.62 g/mol. Its IUPAC name is (2S)-2-[[2-amino-5-[[2-methoxy-5-[[[(3S)-oxolan-3-yl]amino]methyl]-3-pyridinyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]pentan-1-ol.

Molecular Properties

• Compound Name: (2S)-2-[[2-amino-5-[[2-methoxy-5-[[[(3S)-oxolan-3-yl]amino]methyl]-3-pyridinyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]pentan-1-ol
• PubChem CID: 177265613
• Molecular Formula: C27H35N7O3
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.28
• IUPAC Name: (2S)-2-[[2-amino-5-[[2-methoxy-5-[[[(3S)-oxolan-3-yl]amino]methyl]-3-pyridinyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]pentan-1-ol
• SMILES: CCC[C@@H](CO)Nc1nc(N)nc2c3ccccc3n(Cc3cc(CN[C@H]4CCOC4)cnc3OC)c12
• InChI: InChI=1S/C27H35N7O3/c1-3-6-19(15-35)31-25-24-23(32-27(28)33-25)21-7-4-5-8-22(21)34(24)14-18-11-17(13-30-26(18)36-2)12-29-20-9-10-37-16-20/h4-5,7-8,11,13,19-20,29,35H,3,6,9-10,12,14-16H2,1-2H3,(H3,28,31,32,33)/t19-,20-/m0/s1
• InChIKey: CILZHBZSSZOFDJ-PMACEKPBSA-N
• XLogP: 3.07
• TPSA: 132.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-amino-5-[[2-methoxy-5-[[[(3S)-oxolan-3-yl]amino]methyl]-3-pyridinyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]pentan-1-ol?

The IUPAC name of (2S)-2-[[2-amino-5-[[2-methoxy-5-[[[(3S)-oxolan-3-yl]amino]methyl]-3-pyridinyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]pentan-1-ol (CID 177265613) is (2S)-2-[[2-amino-5-[[2-methoxy-5-[[[(3S)-oxolan-3-yl]amino]methyl]-3-pyridinyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]pentan-1-ol.

What is the SMILES notation for (2S)-2-[[2-amino-5-[[2-methoxy-5-[[[(3S)-oxolan-3-yl]amino]methyl]-3-pyridinyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]pentan-1-ol?

The canonical SMILES for (2S)-2-[[2-amino-5-[[2-methoxy-5-[[[(3S)-oxolan-3-yl]amino]methyl]-3-pyridinyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]pentan-1-ol is CCC[C@@H](CO)Nc1nc(N)nc2c3ccccc3n(Cc3cc(CN[C@H]4CCOC4)cnc3OC)c12.

What is the InChIKey of (2S)-2-[[2-amino-5-[[2-methoxy-5-[[[(3S)-oxolan-3-yl]amino]methyl]-3-pyridinyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]pentan-1-ol?

The InChIKey is CILZHBZSSZOFDJ-PMACEKPBSA-N. The full InChI is InChI=1S/C27H35N7O3/c1-3-6-19(15-35)31-25-24-23(32-27(28)33-25)21-7-4-5-8-22(21)34(24)14-18-11-17(13-30-26(18)36-2)12-29-20-9-10-37-16-20/h4-5,7-8,11,13,19-20,29,35H,3,6,9-10,12,14-16H2,1-2H3,(H3,28,31,32,33)/t19-,20-/m0/s1.

What are the key properties of (2S)-2-[[2-amino-5-[[2-methoxy-5-[[[(3S)-oxolan-3-yl]amino]methyl]-3-pyridinyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]pentan-1-ol?

(2S)-2-[[2-amino-5-[[2-methoxy-5-[[[(3S)-oxolan-3-yl]amino]methyl]-3-pyridinyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]pentan-1-ol has a molecular weight of 505.62 g/mol, XLogP of 3.07, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-amino-5-[[2-methoxy-5-[[[(3S)-oxolan-3-yl]amino]methyl]-3-pyridinyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]pentan-1-ol is sourced from PubChem (CID 177265613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).