(4S)-2,2-dimethyl-4-[[9-propan-2-yl-6-(pyridin-2-ylmethylamino)purin-2-yl]amino]hexan-3-ol

C22H33N7O — CID 10001665

IUPAC(4S)-2,2-dimethyl-4-[[9-propan-2-yl-6-(pyridin-2-ylmethylamino)purin-2-yl]amino]hexan-3-ol
SMILESCC[C@H](Nc1nc(NCc2ccccn2)c2ncn(C(C)C)c2n1)C(O)C(C)(C)C
InChIInChI=1S/C22H33N7O/c1-7-16(18(30)22(4,5)6)26-21-27-19(24-12-15-10-8-9-11-23-15)17-20(28-21)29(13-25-17)14(2)3/h8-11,13-14,16,18,30H,7,12H2,1-6H3,(H2,24,26,27,28)/t16-,18?/m0/s1
InChIKeyPGZQBZCWIHOLGU-ATNAJCNCSA-N
MW411.55 g/mol
LogP4.01
Rot. Bonds8

About (4S)-2,2-dimethyl-4-[[9-propan-2-yl-6-(pyridin-2-ylmethylamino)purin-2-yl]amino]hexan-3-ol

(4S)-2,2-dimethyl-4-[[9-propan-2-yl-6-(pyridin-2-ylmethylamino)purin-2-yl]amino]hexan-3-ol (PubChem CID 10001665) has the molecular formula C22H33N7O and a molecular weight of 411.55 g/mol. Its IUPAC name is (4S)-2,2-dimethyl-4-[[9-propan-2-yl-6-(pyridin-2-ylmethylamino)purin-2-yl]amino]hexan-3-ol.

Molecular Properties

Compound Name(4S)-2,2-dimethyl-4-[[9-propan-2-yl-6-(pyridin-2-ylmethylamino)purin-2-yl]amino]hexan-3-ol
PubChem CID10001665
Molecular FormulaC22H33N7O
Molecular Weight411.55 g/mol
Exact Mass411.27
IUPAC Name(4S)-2,2-dimethyl-4-[[9-propan-2-yl-6-(pyridin-2-ylmethylamino)purin-2-yl]amino]hexan-3-ol
SMILESCC[C@H](Nc1nc(NCc2ccccn2)c2ncn(C(C)C)c2n1)C(O)C(C)(C)C
InChIInChI=1S/C22H33N7O/c1-7-16(18(30)22(4,5)6)26-21-27-19(24-12-15-10-8-9-11-23-15)17-20(28-21)29(13-25-17)14(2)3/h8-11,13-14,16,18,30H,7,12H2,1-6H3,(H2,24,26,27,28)/t16-,18?/m0/s1
InChIKeyPGZQBZCWIHOLGU-ATNAJCNCSA-N
XLogP4.01
TPSA100.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4S)-2,2-dimethyl-4-[[9-propan-2-yl-6-(pyridin-2-ylmethylamino)purin-2-yl]amino]hexan-3-ol?
The IUPAC name of (4S)-2,2-dimethyl-4-[[9-propan-2-yl-6-(pyridin-2-ylmethylamino)purin-2-yl]amino]hexan-3-ol (CID 10001665) is (4S)-2,2-dimethyl-4-[[9-propan-2-yl-6-(pyridin-2-ylmethylamino)purin-2-yl]amino]hexan-3-ol.
What is the SMILES notation for (4S)-2,2-dimethyl-4-[[9-propan-2-yl-6-(pyridin-2-ylmethylamino)purin-2-yl]amino]hexan-3-ol?
The canonical SMILES for (4S)-2,2-dimethyl-4-[[9-propan-2-yl-6-(pyridin-2-ylmethylamino)purin-2-yl]amino]hexan-3-ol is CC[C@H](Nc1nc(NCc2ccccn2)c2ncn(C(C)C)c2n1)C(O)C(C)(C)C.
What is the InChIKey of (4S)-2,2-dimethyl-4-[[9-propan-2-yl-6-(pyridin-2-ylmethylamino)purin-2-yl]amino]hexan-3-ol?
The InChIKey is PGZQBZCWIHOLGU-ATNAJCNCSA-N. The full InChI is InChI=1S/C22H33N7O/c1-7-16(18(30)22(4,5)6)26-21-27-19(24-12-15-10-8-9-11-23-15)17-20(28-21)29(13-25-17)14(2)3/h8-11,13-14,16,18,30H,7,12H2,1-6H3,(H2,24,26,27,28)/t16-,18?/m0/s1.
What are the key properties of (4S)-2,2-dimethyl-4-[[9-propan-2-yl-6-(pyridin-2-ylmethylamino)purin-2-yl]amino]hexan-3-ol?
(4S)-2,2-dimethyl-4-[[9-propan-2-yl-6-(pyridin-2-ylmethylamino)purin-2-yl]amino]hexan-3-ol has a molecular weight of 411.55 g/mol, XLogP of 4.01, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2,2-dimethyl-4-[[9-propan-2-yl-6-(pyridin-2-ylmethylamino)purin-2-yl]amino]hexan-3-ol is sourced from PubChem (CID 10001665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).