(3S)-3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-2-methylpentan-2-ol

C21H30N6O — CID 10156756

IUPAC(3S)-3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-2-methylpentan-2-ol
SMILESCC[C@H](Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1)C(C)(C)O
InChIInChI=1S/C21H30N6O/c1-6-16(21(4,5)28)24-20-25-18(22-12-15-10-8-7-9-11-15)17-19(26-20)27(13-23-17)14(2)3/h7-11,13-14,16,28H,6,12H2,1-5H3,(H2,22,24,25,26)/t16-/m0/s1
InChIKeyJBFPVHXMCIWHJX-INIZCTEOSA-N
MW382.51 g/mol
LogP3.98
Rot. Bonds8

About (3S)-3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-2-methylpentan-2-ol

(3S)-3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-2-methylpentan-2-ol (PubChem CID 10156756) has the molecular formula C21H30N6O and a molecular weight of 382.51 g/mol. Its IUPAC name is (3S)-3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-2-methylpentan-2-ol.

Molecular Properties

Compound Name(3S)-3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-2-methylpentan-2-ol
PubChem CID10156756
Molecular FormulaC21H30N6O
Molecular Weight382.51 g/mol
Exact Mass382.25
IUPAC Name(3S)-3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-2-methylpentan-2-ol
SMILESCC[C@H](Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1)C(C)(C)O
InChIInChI=1S/C21H30N6O/c1-6-16(21(4,5)28)24-20-25-18(22-12-15-10-8-7-9-11-15)17-19(26-20)27(13-23-17)14(2)3/h7-11,13-14,16,28H,6,12H2,1-5H3,(H2,22,24,25,26)/t16-/m0/s1
InChIKeyJBFPVHXMCIWHJX-INIZCTEOSA-N
XLogP3.98
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-2-methylpentan-2-ol?
The IUPAC name of (3S)-3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-2-methylpentan-2-ol (CID 10156756) is (3S)-3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-2-methylpentan-2-ol.
What is the SMILES notation for (3S)-3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-2-methylpentan-2-ol?
The canonical SMILES for (3S)-3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-2-methylpentan-2-ol is CC[C@H](Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1)C(C)(C)O.
What is the InChIKey of (3S)-3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-2-methylpentan-2-ol?
The InChIKey is JBFPVHXMCIWHJX-INIZCTEOSA-N. The full InChI is InChI=1S/C21H30N6O/c1-6-16(21(4,5)28)24-20-25-18(22-12-15-10-8-7-9-11-15)17-19(26-20)27(13-23-17)14(2)3/h7-11,13-14,16,28H,6,12H2,1-5H3,(H2,22,24,25,26)/t16-/m0/s1.
What are the key properties of (3S)-3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-2-methylpentan-2-ol?
(3S)-3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-2-methylpentan-2-ol has a molecular weight of 382.51 g/mol, XLogP of 3.98, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-2-methylpentan-2-ol is sourced from PubChem (CID 10156756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).