tert-butyl(trimethyl)-λ4-sulfane;2-chloro-9-cyclopentyl-7-methyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]purin-8-one;ethane

C26H48ClN5O2S — CID 172612494

IUPACtert-butyl(trimethyl)-λ4-sulfane;2-chloro-9-cyclopentyl-7-methyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]purin-8-one;ethane
SMILESCC.CC(C)(C)S(C)(C)C.CN1CCC[C@H]1COc1nc(Cl)nc2c1n(C)c(=O)n2C1CCCC1
InChIInChI=1S/C17H24ClN5O2.C7H18S.C2H6/c1-21-9-5-8-12(21)10-25-15-13-14(19-16(18)20-15)23(17(24)22(13)2)11-6-3-4-7-11;1-7(2,3)8(4,5)6;1-2/h11-12H,3-10H2,1-2H3;1-6H3;1-2H3/t12-;;/m0../s1
InChIKeyXGWVZHHZXAZLTI-LTCKWSDVSA-N
MW530.22 g/mol
LogP5.88
Rot. Bonds4

About tert-butyl(trimethyl)-λ4-sulfane;2-chloro-9-cyclopentyl-7-methyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]purin-8-one;ethane

tert-butyl(trimethyl)-λ4-sulfane;2-chloro-9-cyclopentyl-7-methyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]purin-8-one;ethane (PubChem CID 172612494) has the molecular formula C26H48ClN5O2S and a molecular weight of 530.22 g/mol. Its IUPAC name is tert-butyl(trimethyl)-λ4-sulfane;2-chloro-9-cyclopentyl-7-methyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]purin-8-one;ethane.

Molecular Properties

Compound Nametert-butyl(trimethyl)-λ4-sulfane;2-chloro-9-cyclopentyl-7-methyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]purin-8-one;ethane
PubChem CID172612494
Molecular FormulaC26H48ClN5O2S
Molecular Weight530.22 g/mol
Exact Mass529.32
IUPAC Nametert-butyl(trimethyl)-λ4-sulfane;2-chloro-9-cyclopentyl-7-methyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]purin-8-one;ethane
SMILESCC.CC(C)(C)S(C)(C)C.CN1CCC[C@H]1COc1nc(Cl)nc2c1n(C)c(=O)n2C1CCCC1
InChIInChI=1S/C17H24ClN5O2.C7H18S.C2H6/c1-21-9-5-8-12(21)10-25-15-13-14(19-16(18)20-15)23(17(24)22(13)2)11-6-3-4-7-11;1-7(2,3)8(4,5)6;1-2/h11-12H,3-10H2,1-2H3;1-6H3;1-2H3/t12-;;/m0../s1
InChIKeyXGWVZHHZXAZLTI-LTCKWSDVSA-N
XLogP5.88
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.22
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2,4-dichloro-5-fluoro-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine
CID 168910926
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
4,6-dichloro-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]pyridine-3-carboxylic acid
CID 166870743
(4S)-2-amino-4-[(Z)-1-amino-2-[9-(3-methoxycyclobutyl)-7-methyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-oxopurine-2-carbonyl]pent-1-enyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 172612641
5-chloro-6-[(1-methylpiperidin-2-yl)methoxy]pyrimidin-4-amine
CID 114049950
3-[(1-methylpiperidin-2-yl)methoxy]pyrazine-2-carboxylic acid
CID 65469620
1-cyclohexyl-4-[(1-methylpyrrolidin-2-yl)methoxy]pyrazole
CID 117233942
[(2R)-1-methylpyrrolidin-2-yl]methyl methanesulfonate
CID 58483914
2-chloro-6-[(1-methylpiperidin-2-yl)methoxy]pyridine-4-carboxylic acid
CID 65472831
2-[(1-methylpiperidin-2-yl)methoxy]pyridine-3-sulfonamide
CID 112573106
3,6-dichloro-5-[2-(1-methylpyrrolidin-2-yl)ethoxy]-1,2,4-triazine
CID 81035469
4-chloro-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-2-carboxylic acid
CID 168910704

Frequently Asked Questions

What is the IUPAC name of tert-butyl(trimethyl)-λ4-sulfane;2-chloro-9-cyclopentyl-7-methyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]purin-8-one;ethane?
The IUPAC name of tert-butyl(trimethyl)-λ4-sulfane;2-chloro-9-cyclopentyl-7-methyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]purin-8-one;ethane (CID 172612494) is tert-butyl(trimethyl)-λ4-sulfane;2-chloro-9-cyclopentyl-7-methyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]purin-8-one;ethane.
What is the SMILES notation for tert-butyl(trimethyl)-λ4-sulfane;2-chloro-9-cyclopentyl-7-methyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]purin-8-one;ethane?
The canonical SMILES for tert-butyl(trimethyl)-λ4-sulfane;2-chloro-9-cyclopentyl-7-methyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]purin-8-one;ethane is CC.CC(C)(C)S(C)(C)C.CN1CCC[C@H]1COc1nc(Cl)nc2c1n(C)c(=O)n2C1CCCC1.
What is the InChIKey of tert-butyl(trimethyl)-λ4-sulfane;2-chloro-9-cyclopentyl-7-methyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]purin-8-one;ethane?
The InChIKey is XGWVZHHZXAZLTI-LTCKWSDVSA-N. The full InChI is InChI=1S/C17H24ClN5O2.C7H18S.C2H6/c1-21-9-5-8-12(21)10-25-15-13-14(19-16(18)20-15)23(17(24)22(13)2)11-6-3-4-7-11;1-7(2,3)8(4,5)6;1-2/h11-12H,3-10H2,1-2H3;1-6H3;1-2H3/t12-;;/m0../s1.
What are the key properties of tert-butyl(trimethyl)-λ4-sulfane;2-chloro-9-cyclopentyl-7-methyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]purin-8-one;ethane?
tert-butyl(trimethyl)-λ4-sulfane;2-chloro-9-cyclopentyl-7-methyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]purin-8-one;ethane has a molecular weight of 530.22 g/mol, XLogP of 5.88, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl(trimethyl)-λ4-sulfane;2-chloro-9-cyclopentyl-7-methyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]purin-8-one;ethane is sourced from PubChem (CID 172612494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).