(2S)-2-[[2-amino-5-[[2-methoxy-5-[4-(oxan-4-ylamino)cyclohexen-1-yl]phenyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]pentan-1-ol

C34H44N6O3 — CID 177265510

About (2S)-2-[[2-amino-5-[[2-methoxy-5-[4-(oxan-4-ylamino)cyclohexen-1-yl]phenyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]pentan-1-ol

(2S)-2-[[2-amino-5-[[2-methoxy-5-[4-(oxan-4-ylamino)cyclohexen-1-yl]phenyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]pentan-1-ol (PubChem CID 177265510) has the molecular formula C34H44N6O3 and a molecular weight of 584.77 g/mol. Its IUPAC name is (2S)-2-[[2-amino-5-[[2-methoxy-5-[4-(oxan-4-ylamino)cyclohexen-1-yl]phenyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]pentan-1-ol.

Molecular Properties

• Compound Name: (2S)-2-[[2-amino-5-[[2-methoxy-5-[4-(oxan-4-ylamino)cyclohexen-1-yl]phenyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]pentan-1-ol
• PubChem CID: 177265510
• Molecular Formula: C34H44N6O3
• Molecular Weight: 584.77 g/mol
• Exact Mass: 584.35
• IUPAC Name: (2S)-2-[[2-amino-5-[[2-methoxy-5-[4-(oxan-4-ylamino)cyclohexen-1-yl]phenyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]pentan-1-ol
• SMILES: CCC[C@@H](CO)Nc1nc(N)nc2c3ccccc3n(Cc3cc(C4=CCC(NC5CCOCC5)CC4)ccc3OC)c12
• InChI: InChI=1S/C34H44N6O3/c1-3-6-27(21-41)37-33-32-31(38-34(35)39-33)28-7-4-5-8-29(28)40(32)20-24-19-23(11-14-30(24)42-2)22-9-12-25(13-10-22)36-26-15-17-43-18-16-26/h4-5,7-9,11,14,19,25-27,36,41H,3,6,10,12-13,15-18,20-21H2,1-2H3,(H3,35,37,38,39)/t25?,27-/m0/s1
• InChIKey: WCDWMKOBPBZBCO-GPNIZQGCSA-N
• XLogP: 5.50
• TPSA: 119.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.77
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-amino-5-[[2-methoxy-5-[4-(oxan-4-ylamino)cyclohexen-1-yl]phenyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]pentan-1-ol?

The IUPAC name of (2S)-2-[[2-amino-5-[[2-methoxy-5-[4-(oxan-4-ylamino)cyclohexen-1-yl]phenyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]pentan-1-ol (CID 177265510) is (2S)-2-[[2-amino-5-[[2-methoxy-5-[4-(oxan-4-ylamino)cyclohexen-1-yl]phenyl]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-[4-(oxan-4-ylamino)cyclohexen-1-yl]phenyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]pentan-1-ol?

The canonical SMILES for (2S)-2-[[2-amino-5-[[2-methoxy-5-[4-(oxan-4-ylamino)cyclohexen-1-yl]phenyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]pentan-1-ol is CCC[C@@H](CO)Nc1nc(N)nc2c3ccccc3n(Cc3cc(C4=CCC(NC5CCOCC5)CC4)ccc3OC)c12.

What is the InChIKey of (2S)-2-[[2-amino-5-[[2-methoxy-5-[4-(oxan-4-ylamino)cyclohexen-1-yl]phenyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]pentan-1-ol?

The InChIKey is WCDWMKOBPBZBCO-GPNIZQGCSA-N. The full InChI is InChI=1S/C34H44N6O3/c1-3-6-27(21-41)37-33-32-31(38-34(35)39-33)28-7-4-5-8-29(28)40(32)20-24-19-23(11-14-30(24)42-2)22-9-12-25(13-10-22)36-26-15-17-43-18-16-26/h4-5,7-9,11,14,19,25-27,36,41H,3,6,10,12-13,15-18,20-21H2,1-2H3,(H3,35,37,38,39)/t25?,27-/m0/s1.

What are the key properties of (2S)-2-[[2-amino-5-[[2-methoxy-5-[4-(oxan-4-ylamino)cyclohexen-1-yl]phenyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]pentan-1-ol?

(2S)-2-[[2-amino-5-[[2-methoxy-5-[4-(oxan-4-ylamino)cyclohexen-1-yl]phenyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]pentan-1-ol has a molecular weight of 584.77 g/mol, XLogP of 5.50, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-amino-5-[[2-methoxy-5-[4-(oxan-4-ylamino)cyclohexen-1-yl]phenyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]pentan-1-ol is sourced from PubChem (CID 177265510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).