2-chloro-7-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-ynoxy]-9-[(3S)-oxolan-3-yl]purin-8-one

C18H22ClN5O3 — CID 172612686

IUPAC2-chloro-7-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-ynoxy]-9-[(3S)-oxolan-3-yl]purin-8-one
SMILESC#C[C@H](Oc1nc(Cl)nc2c1n(C)c(=O)n2[C@H]1CCOC1)[C@@H]1CCCN1C
InChIInChI=1S/C18H22ClN5O3/c1-4-13(12-6-5-8-22(12)2)27-16-14-15(20-17(19)21-16)24(18(25)23(14)3)11-7-9-26-10-11/h1,11-13H,5-10H2,2-3H3/t11-,12-,13-/m0/s1
InChIKeyMZTQYWQXMQJPEH-AVGNSLFASA-N
MW391.86 g/mol
LogP1.22
Rot. Bonds4

About 2-chloro-7-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-ynoxy]-9-[(3S)-oxolan-3-yl]purin-8-one

2-chloro-7-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-ynoxy]-9-[(3S)-oxolan-3-yl]purin-8-one (PubChem CID 172612686) has the molecular formula C18H22ClN5O3 and a molecular weight of 391.86 g/mol. Its IUPAC name is 2-chloro-7-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-ynoxy]-9-[(3S)-oxolan-3-yl]purin-8-one.

Molecular Properties

Compound Name2-chloro-7-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-ynoxy]-9-[(3S)-oxolan-3-yl]purin-8-one
PubChem CID172612686
Molecular FormulaC18H22ClN5O3
Molecular Weight391.86 g/mol
Exact Mass391.14
IUPAC Name2-chloro-7-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-ynoxy]-9-[(3S)-oxolan-3-yl]purin-8-one
SMILESC#C[C@H](Oc1nc(Cl)nc2c1n(C)c(=O)n2[C@H]1CCOC1)[C@@H]1CCCN1C
InChIInChI=1S/C18H22ClN5O3/c1-4-13(12-6-5-8-22(12)2)27-16-14-15(20-17(19)21-16)24(18(25)23(14)3)11-7-9-26-10-11/h1,11-13H,5-10H2,2-3H3/t11-,12-,13-/m0/s1
InChIKeyMZTQYWQXMQJPEH-AVGNSLFASA-N
XLogP1.22
TPSA74.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(7S)-2'-amino-3-[7-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-ynoxy]-9-(oxetan-3-yl)-8-oxopurin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 172612802
(7S)-3-[7-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-9-[(3S)-oxan-3-yl]-8-oxopurin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one
CID 176593990
CID 176593898
CID 176593898
tert-butyl(trimethyl)-λ4-sulfane;2-chloro-9-cyclopentyl-7-methyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]purin-8-one;ethane
CID 172612494
(7S)-3-[7-ethyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-8-oxo-9-[(3R)-oxolan-3-yl]purin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one
CID 176593820
CID 176593917
CID 176593917
(7S)-3-[8-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-9-[(3R)-oxolan-3-yl]purin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one
CID 176593947
(7S)-2'-amino-3-[7-methyl-9-[(3R,5S)-5-methyloxolan-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-8-oxopurin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 175663979
2-chloro-6-methoxy-7-methyl-9-propylpurin-8-one
CID 11288347
2-chloro-7-methyl-9-[(7R)-4-oxaspiro[2.5]octan-7-yl]purin-8-one
CID 164544813
CID 172612642
CID 172612642
2-[(2Z)-2-[amino-[(1R)-2-oxocyclohexyl]methylidene]pentanoyl]-7,9-dimethyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]purin-8-one
CID 172612744

Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-ynoxy]-9-[(3S)-oxolan-3-yl]purin-8-one?
The IUPAC name of 2-chloro-7-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-ynoxy]-9-[(3S)-oxolan-3-yl]purin-8-one (CID 172612686) is 2-chloro-7-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-ynoxy]-9-[(3S)-oxolan-3-yl]purin-8-one.
What is the SMILES notation for 2-chloro-7-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-ynoxy]-9-[(3S)-oxolan-3-yl]purin-8-one?
The canonical SMILES for 2-chloro-7-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-ynoxy]-9-[(3S)-oxolan-3-yl]purin-8-one is C#C[C@H](Oc1nc(Cl)nc2c1n(C)c(=O)n2[C@H]1CCOC1)[C@@H]1CCCN1C.
What is the InChIKey of 2-chloro-7-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-ynoxy]-9-[(3S)-oxolan-3-yl]purin-8-one?
The InChIKey is MZTQYWQXMQJPEH-AVGNSLFASA-N. The full InChI is InChI=1S/C18H22ClN5O3/c1-4-13(12-6-5-8-22(12)2)27-16-14-15(20-17(19)21-16)24(18(25)23(14)3)11-7-9-26-10-11/h1,11-13H,5-10H2,2-3H3/t11-,12-,13-/m0/s1.
What are the key properties of 2-chloro-7-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-ynoxy]-9-[(3S)-oxolan-3-yl]purin-8-one?
2-chloro-7-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-ynoxy]-9-[(3S)-oxolan-3-yl]purin-8-one has a molecular weight of 391.86 g/mol, XLogP of 1.22, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-ynoxy]-9-[(3S)-oxolan-3-yl]purin-8-one is sourced from PubChem (CID 172612686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).