2-chloro-6-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-9-(oxan-2-yl)purine

C18H21ClN6O — CID 155456884

IUPAC2-chloro-6-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-9-(oxan-2-yl)purine
SMILESCn1ncc(-c2nc(Cl)nc3c2ncn3C2CCCCO2)c1CC1CC1
InChIInChI=1S/C18H21ClN6O/c1-24-13(8-11-5-6-11)12(9-21-24)15-16-17(23-18(19)22-15)25(10-20-16)14-4-2-3-7-26-14/h9-11,14H,2-8H2,1H3
InChIKeyMBEFDDMSRCBWEZ-UHFFFAOYSA-N
MW372.86 g/mol
LogP3.53
Rot. Bonds4

About 2-chloro-6-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-9-(oxan-2-yl)purine

2-chloro-6-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-9-(oxan-2-yl)purine (PubChem CID 155456884) has the molecular formula C18H21ClN6O and a molecular weight of 372.86 g/mol. Its IUPAC name is 2-chloro-6-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-9-(oxan-2-yl)purine.

Molecular Properties

Compound Name2-chloro-6-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-9-(oxan-2-yl)purine
PubChem CID155456884
Molecular FormulaC18H21ClN6O
Molecular Weight372.86 g/mol
Exact Mass372.15
IUPAC Name2-chloro-6-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-9-(oxan-2-yl)purine
SMILESCn1ncc(-c2nc(Cl)nc3c2ncn3C2CCCCO2)c1CC1CC1
InChIInChI=1S/C18H21ClN6O/c1-24-13(8-11-5-6-11)12(9-21-24)15-16-17(23-18(19)22-15)25(10-20-16)14-4-2-3-7-26-14/h9-11,14H,2-8H2,1H3
InChIKeyMBEFDDMSRCBWEZ-UHFFFAOYSA-N
XLogP3.53
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.86
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-chloro-6-[1-(2-cyclobutylethyl)indazol-5-yl]-9-[(2S)-oxan-2-yl]purine
CID 123344045
2-[4-[2-chloro-9-(oxan-2-yl)purin-6-yl]pyrazol-1-yl]-2-methylpropanamide
CID 87467925
1-N,4-N-bis[2-chloro-9-(oxan-2-yl)purin-6-yl]cyclohexane-1,4-diamine
CID 59343091
ethyl 2-[4-[2-chloro-9-(oxan-2-yl)purin-6-yl]pyrazol-1-yl]-2-methylpropanoate
CID 87465877
[4-[2-chloro-9-(oxan-2-yl)purin-6-yl]phenyl] N-ethylcarbamate
CID 87466958
2-chloro-6-(4-methylpiperazin-1-yl)-9-[(2R)-oxolan-2-yl]purine
CID 129405521
2-chloro-9-(oxan-2-yl)-N-(3,3,3-trifluoropropyl)purin-6-amine
CID 175035843
2-chloro-9-(oxan-2-yl)-N-(2,3,4-trifluorophenyl)purin-6-amine
CID 146574717
2,6-difluoro-9-(oxan-2-yl)purine
CID 155436461
2-chloro-N-(2,4-dimethoxyphenyl)-9-(oxan-2-yl)purin-6-amine
CID 146574556
2-methoxy-6-methyl-9-(oxan-2-yl)purine
CID 133059804
4-[[2-chloro-9-(oxan-2-yl)purin-6-yl]amino]benzene-1,3-diol
CID 146574987

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-9-(oxan-2-yl)purine?
The IUPAC name of 2-chloro-6-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-9-(oxan-2-yl)purine (CID 155456884) is 2-chloro-6-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-9-(oxan-2-yl)purine.
What is the SMILES notation for 2-chloro-6-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-9-(oxan-2-yl)purine?
The canonical SMILES for 2-chloro-6-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-9-(oxan-2-yl)purine is Cn1ncc(-c2nc(Cl)nc3c2ncn3C2CCCCO2)c1CC1CC1.
What is the InChIKey of 2-chloro-6-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-9-(oxan-2-yl)purine?
The InChIKey is MBEFDDMSRCBWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN6O/c1-24-13(8-11-5-6-11)12(9-21-24)15-16-17(23-18(19)22-15)25(10-20-16)14-4-2-3-7-26-14/h9-11,14H,2-8H2,1H3.
What are the key properties of 2-chloro-6-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-9-(oxan-2-yl)purine?
2-chloro-6-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-9-(oxan-2-yl)purine has a molecular weight of 372.86 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-9-(oxan-2-yl)purine is sourced from PubChem (CID 155456884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).