(3S)-3-[(2-amino-5-benzylpyrimido[5,4-b]indol-4-yl)amino]hexan-1-ol

C23H27N5O — CID 177265624

IUPAC(3S)-3-[(2-amino-5-benzylpyrimido[5,4-b]indol-4-yl)amino]hexan-1-ol
SMILESCCC[C@@H](CCO)Nc1nc(N)nc2c3ccccc3n(Cc3ccccc3)c12
InChIInChI=1S/C23H27N5O/c1-2-8-17(13-14-29)25-22-21-20(26-23(24)27-22)18-11-6-7-12-19(18)28(21)15-16-9-4-3-5-10-16/h3-7,9-12,17,29H,2,8,13-15H2,1H3,(H3,24,25,26,27)/t17-/m0/s1
InChIKeyNIIHNXFFIBJUMU-KRWDZBQOSA-N
MW389.50 g/mol
LogP4.18
Rot. Bonds8

About (3S)-3-[(2-amino-5-benzylpyrimido[5,4-b]indol-4-yl)amino]hexan-1-ol

(3S)-3-[(2-amino-5-benzylpyrimido[5,4-b]indol-4-yl)amino]hexan-1-ol (PubChem CID 177265624) has the molecular formula C23H27N5O and a molecular weight of 389.50 g/mol. Its IUPAC name is (3S)-3-[(2-amino-5-benzylpyrimido[5,4-b]indol-4-yl)amino]hexan-1-ol.

Molecular Properties

Compound Name(3S)-3-[(2-amino-5-benzylpyrimido[5,4-b]indol-4-yl)amino]hexan-1-ol
PubChem CID177265624
Molecular FormulaC23H27N5O
Molecular Weight389.50 g/mol
Exact Mass389.22
IUPAC Name(3S)-3-[(2-amino-5-benzylpyrimido[5,4-b]indol-4-yl)amino]hexan-1-ol
SMILESCCC[C@@H](CCO)Nc1nc(N)nc2c3ccccc3n(Cc3ccccc3)c12
InChIInChI=1S/C23H27N5O/c1-2-8-17(13-14-29)25-22-21-20(26-23(24)27-22)18-11-6-7-12-19(18)28(21)15-16-9-4-3-5-10-16/h3-7,9-12,17,29H,2,8,13-15H2,1H3,(H3,24,25,26,27)/t17-/m0/s1
InChIKeyNIIHNXFFIBJUMU-KRWDZBQOSA-N
XLogP4.18
TPSA88.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2-amino-5-benzylpyrimido[5,4-b]indol-4-yl)amino]hexan-1-ol?
The IUPAC name of (3S)-3-[(2-amino-5-benzylpyrimido[5,4-b]indol-4-yl)amino]hexan-1-ol (CID 177265624) is (3S)-3-[(2-amino-5-benzylpyrimido[5,4-b]indol-4-yl)amino]hexan-1-ol.
What is the SMILES notation for (3S)-3-[(2-amino-5-benzylpyrimido[5,4-b]indol-4-yl)amino]hexan-1-ol?
The canonical SMILES for (3S)-3-[(2-amino-5-benzylpyrimido[5,4-b]indol-4-yl)amino]hexan-1-ol is CCC[C@@H](CCO)Nc1nc(N)nc2c3ccccc3n(Cc3ccccc3)c12.
What is the InChIKey of (3S)-3-[(2-amino-5-benzylpyrimido[5,4-b]indol-4-yl)amino]hexan-1-ol?
The InChIKey is NIIHNXFFIBJUMU-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H27N5O/c1-2-8-17(13-14-29)25-22-21-20(26-23(24)27-22)18-11-6-7-12-19(18)28(21)15-16-9-4-3-5-10-16/h3-7,9-12,17,29H,2,8,13-15H2,1H3,(H3,24,25,26,27)/t17-/m0/s1.
What are the key properties of (3S)-3-[(2-amino-5-benzylpyrimido[5,4-b]indol-4-yl)amino]hexan-1-ol?
(3S)-3-[(2-amino-5-benzylpyrimido[5,4-b]indol-4-yl)amino]hexan-1-ol has a molecular weight of 389.50 g/mol, XLogP of 4.18, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2-amino-5-benzylpyrimido[5,4-b]indol-4-yl)amino]hexan-1-ol is sourced from PubChem (CID 177265624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).