(2R)-3-methyl-2-[[9-propan-2-yl-6-(3-pyridin-2-ylanilino)purin-2-yl]amino]butan-1-ol

C24H29N7O — CID 25053060

IUPAC(2R)-3-methyl-2-[[9-propan-2-yl-6-(3-pyridin-2-ylanilino)purin-2-yl]amino]butan-1-ol
SMILESCC(C)[C@H](CO)Nc1nc(Nc2cccc(-c3ccccn3)c2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C24H29N7O/c1-15(2)20(13-32)28-24-29-22(21-23(30-24)31(14-26-21)16(3)4)27-18-9-7-8-17(12-18)19-10-5-6-11-25-19/h5-12,14-16,20,32H,13H2,1-4H3,(H2,27,28,29,30)/t20-/m0/s1
InChIKeyIERODMMFXBCTNI-FQEVSTJZSA-N
MW431.54 g/mol
LogP4.64
Rot. Bonds8

About (2R)-3-methyl-2-[[9-propan-2-yl-6-(3-pyridin-2-ylanilino)purin-2-yl]amino]butan-1-ol

(2R)-3-methyl-2-[[9-propan-2-yl-6-(3-pyridin-2-ylanilino)purin-2-yl]amino]butan-1-ol (PubChem CID 25053060) has the molecular formula C24H29N7O and a molecular weight of 431.54 g/mol. Its IUPAC name is (2R)-3-methyl-2-[[9-propan-2-yl-6-(3-pyridin-2-ylanilino)purin-2-yl]amino]butan-1-ol.

Molecular Properties

Compound Name(2R)-3-methyl-2-[[9-propan-2-yl-6-(3-pyridin-2-ylanilino)purin-2-yl]amino]butan-1-ol
PubChem CID25053060
Molecular FormulaC24H29N7O
Molecular Weight431.54 g/mol
Exact Mass431.24
IUPAC Name(2R)-3-methyl-2-[[9-propan-2-yl-6-(3-pyridin-2-ylanilino)purin-2-yl]amino]butan-1-ol
SMILESCC(C)[C@H](CO)Nc1nc(Nc2cccc(-c3ccccn3)c2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C24H29N7O/c1-15(2)20(13-32)28-24-29-22(21-23(30-24)31(14-26-21)16(3)4)27-18-9-7-8-17(12-18)19-10-5-6-11-25-19/h5-12,14-16,20,32H,13H2,1-4H3,(H2,27,28,29,30)/t20-/m0/s1
InChIKeyIERODMMFXBCTNI-FQEVSTJZSA-N
XLogP4.64
TPSA100.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[[9-propan-2-yl-6-(3-pyridin-2-ylanilino)purin-2-yl]amino]butan-1-ol?
The IUPAC name of (2R)-3-methyl-2-[[9-propan-2-yl-6-(3-pyridin-2-ylanilino)purin-2-yl]amino]butan-1-ol (CID 25053060) is (2R)-3-methyl-2-[[9-propan-2-yl-6-(3-pyridin-2-ylanilino)purin-2-yl]amino]butan-1-ol.
What is the SMILES notation for (2R)-3-methyl-2-[[9-propan-2-yl-6-(3-pyridin-2-ylanilino)purin-2-yl]amino]butan-1-ol?
The canonical SMILES for (2R)-3-methyl-2-[[9-propan-2-yl-6-(3-pyridin-2-ylanilino)purin-2-yl]amino]butan-1-ol is CC(C)[C@H](CO)Nc1nc(Nc2cccc(-c3ccccn3)c2)c2ncn(C(C)C)c2n1.
What is the InChIKey of (2R)-3-methyl-2-[[9-propan-2-yl-6-(3-pyridin-2-ylanilino)purin-2-yl]amino]butan-1-ol?
The InChIKey is IERODMMFXBCTNI-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H29N7O/c1-15(2)20(13-32)28-24-29-22(21-23(30-24)31(14-26-21)16(3)4)27-18-9-7-8-17(12-18)19-10-5-6-11-25-19/h5-12,14-16,20,32H,13H2,1-4H3,(H2,27,28,29,30)/t20-/m0/s1.
What are the key properties of (2R)-3-methyl-2-[[9-propan-2-yl-6-(3-pyridin-2-ylanilino)purin-2-yl]amino]butan-1-ol?
(2R)-3-methyl-2-[[9-propan-2-yl-6-(3-pyridin-2-ylanilino)purin-2-yl]amino]butan-1-ol has a molecular weight of 431.54 g/mol, XLogP of 4.64, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[[9-propan-2-yl-6-(3-pyridin-2-ylanilino)purin-2-yl]amino]butan-1-ol is sourced from PubChem (CID 25053060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).