[(2R)-1-[6-[(4-chlorophenyl)methylamino]-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol

C20H25ClN6O — CID 10431144

IUPAC[(2R)-1-[6-[(4-chlorophenyl)methylamino]-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol
SMILESCC(C)n1cnc2c(NCc3ccc(Cl)cc3)nc(N3CCC[C@@H]3CO)nc21
InChIInChI=1S/C20H25ClN6O/c1-13(2)27-12-23-17-18(22-10-14-5-7-15(21)8-6-14)24-20(25-19(17)27)26-9-3-4-16(26)11-28/h5-8,12-13,16,28H,3-4,9-11H2,1-2H3,(H,22,24,25)/t16-/m1/s1
InChIKeyKMXQXOQQGANJGB-MRXNPFEDSA-N
MW400.91 g/mol
LogP3.63
Rot. Bonds6

About [(2R)-1-[6-[(4-chlorophenyl)methylamino]-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol

[(2R)-1-[6-[(4-chlorophenyl)methylamino]-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol (PubChem CID 10431144) has the molecular formula C20H25ClN6O and a molecular weight of 400.91 g/mol. Its IUPAC name is [(2R)-1-[6-[(4-chlorophenyl)methylamino]-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2R)-1-[6-[(4-chlorophenyl)methylamino]-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol
PubChem CID10431144
Molecular FormulaC20H25ClN6O
Molecular Weight400.91 g/mol
Exact Mass400.18
IUPAC Name[(2R)-1-[6-[(4-chlorophenyl)methylamino]-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol
SMILESCC(C)n1cnc2c(NCc3ccc(Cl)cc3)nc(N3CCC[C@@H]3CO)nc21
InChIInChI=1S/C20H25ClN6O/c1-13(2)27-12-23-17-18(22-10-14-5-7-15(21)8-6-14)24-20(25-19(17)27)26-9-3-4-16(26)11-28/h5-8,12-13,16,28H,3-4,9-11H2,1-2H3,(H,22,24,25)/t16-/m1/s1
InChIKeyKMXQXOQQGANJGB-MRXNPFEDSA-N
XLogP3.63
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(2R)-1-[6-[(4-chlorophenyl)methylamino]-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol with MolForge

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Related Compounds

Roscovitine
CID 160355
Olomoucine
CID 4592
Sonedenoson
CID 9910098
Purvalanol A
CID 456214
6-benzylamino-9-(2-tetrahydropyranyl)-9H-purine
CID 16834
2-({6-[(3-Chlorophenyl)amino]-9-isopropyl-9H-purin-2-yl}amino)ethanol
CID 2856
Benzyladenosine
CID 92208
2-(1-Ethyl-2-hydroxyethylamino)-6-benzylamino-9-isopropylpurine
CID 5097
LJ-2698
CID 16735504
(2~{R})-2-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-yl-purin-2-yl]amino]butan-1-ol
CID 10137573
3-(6-Amino-purin-9-yl)-7-phenyl-heptan-2-ol
CID 10404061
3-(6-Amino-purin-9-yl)-6-phenyl-hexan-2-ol
CID 10543066

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[6-[(4-chlorophenyl)methylamino]-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2R)-1-[6-[(4-chlorophenyl)methylamino]-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol (CID 10431144) is [(2R)-1-[6-[(4-chlorophenyl)methylamino]-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2R)-1-[6-[(4-chlorophenyl)methylamino]-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2R)-1-[6-[(4-chlorophenyl)methylamino]-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol is CC(C)n1cnc2c(NCc3ccc(Cl)cc3)nc(N3CCC[C@@H]3CO)nc21.
What is the InChIKey of [(2R)-1-[6-[(4-chlorophenyl)methylamino]-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol?
The InChIKey is KMXQXOQQGANJGB-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H25ClN6O/c1-13(2)27-12-23-17-18(22-10-14-5-7-15(21)8-6-14)24-20(25-19(17)27)26-9-3-4-16(26)11-28/h5-8,12-13,16,28H,3-4,9-11H2,1-2H3,(H,22,24,25)/t16-/m1/s1.
What are the key properties of [(2R)-1-[6-[(4-chlorophenyl)methylamino]-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol?
[(2R)-1-[6-[(4-chlorophenyl)methylamino]-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol has a molecular weight of 400.91 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[6-[(4-chlorophenyl)methylamino]-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 10431144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).