4-chloro-2-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol

C19H25ClN6O2 — CID 71579160

IUPAC4-chloro-2-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol
SMILESCC[C@H](CO)Nc1nc(NCc2cc(Cl)ccc2O)c2ncn(C(C)C)c2n1
InChIInChI=1S/C19H25ClN6O2/c1-4-14(9-27)23-19-24-17(16-18(25-19)26(10-22-16)11(2)3)21-8-12-7-13(20)5-6-15(12)28/h5-7,10-11,14,27-28H,4,8-9H2,1-3H3,(H2,21,23,24,25)/t14-/m1/s1
InChIKeyVBYLRWCIAPQRFW-CQSZACIVSA-N
MW404.90 g/mol
LogP3.56
Rot. Bonds8

About 4-chloro-2-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol

4-chloro-2-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol (PubChem CID 71579160) has the molecular formula C19H25ClN6O2 and a molecular weight of 404.90 g/mol. Its IUPAC name is 4-chloro-2-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol
PubChem CID71579160
Molecular FormulaC19H25ClN6O2
Molecular Weight404.90 g/mol
Exact Mass404.17
IUPAC Name4-chloro-2-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol
SMILESCC[C@H](CO)Nc1nc(NCc2cc(Cl)ccc2O)c2ncn(C(C)C)c2n1
InChIInChI=1S/C19H25ClN6O2/c1-4-14(9-27)23-19-24-17(16-18(25-19)26(10-22-16)11(2)3)21-8-12-7-13(20)5-6-15(12)28/h5-7,10-11,14,27-28H,4,8-9H2,1-3H3,(H2,21,23,24,25)/t14-/m1/s1
InChIKeyVBYLRWCIAPQRFW-CQSZACIVSA-N
XLogP3.56
TPSA108.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 53.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol?
The IUPAC name of 4-chloro-2-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol (CID 71579160) is 4-chloro-2-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol.
What is the SMILES notation for 4-chloro-2-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol?
The canonical SMILES for 4-chloro-2-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol is CC[C@H](CO)Nc1nc(NCc2cc(Cl)ccc2O)c2ncn(C(C)C)c2n1.
What is the InChIKey of 4-chloro-2-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol?
The InChIKey is VBYLRWCIAPQRFW-CQSZACIVSA-N. The full InChI is InChI=1S/C19H25ClN6O2/c1-4-14(9-27)23-19-24-17(16-18(25-19)26(10-22-16)11(2)3)21-8-12-7-13(20)5-6-15(12)28/h5-7,10-11,14,27-28H,4,8-9H2,1-3H3,(H2,21,23,24,25)/t14-/m1/s1.
What are the key properties of 4-chloro-2-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol?
4-chloro-2-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol has a molecular weight of 404.90 g/mol, XLogP of 3.56, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol is sourced from PubChem (CID 71579160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).