N-(1-cyclobutylcyclopropyl)-7-(6-ethynylspiro[2.5]octan-2-yl)-2-methylsulfonyl-8-[(3R)-3-phenylmorpholin-4-yl]purin-6-amine

C33H40N6O3S — CID 144677872

IUPACN-(1-cyclobutylcyclopropyl)-7-(6-ethynylspiro[2.5]octan-2-yl)-2-methylsulfonyl-8-[(3R)-3-phenylmorpholin-4-yl]purin-6-amine
SMILESC#CC1CCC2(CC1)CC2n1c(N2CCOC[C@H]2c2ccccc2)nc2nc(S(C)(=O)=O)nc(NC3(C4CCC4)CC3)c21
InChIInChI=1S/C33H40N6O3S/c1-3-22-12-14-32(15-13-22)20-26(32)39-27-28(36-31(39)38-18-19-42-21-25(38)23-8-5-4-6-9-23)34-30(43(2,40)41)35-29(27)37-33(16-17-33)24-10-7-11-24/h1,4-6,8-9,22,24-26H,7,10-21H2,2H3,(H,34,35,37)/t22?,25-,26?,32?/m0/s1
InChIKeyMWRTWKCYXQHNOZ-CIVQUFIYSA-N
MW600.79 g/mol
LogP5.31
Rot. Bonds7

About N-(1-cyclobutylcyclopropyl)-7-(6-ethynylspiro[2.5]octan-2-yl)-2-methylsulfonyl-8-[(3R)-3-phenylmorpholin-4-yl]purin-6-amine

N-(1-cyclobutylcyclopropyl)-7-(6-ethynylspiro[2.5]octan-2-yl)-2-methylsulfonyl-8-[(3R)-3-phenylmorpholin-4-yl]purin-6-amine (PubChem CID 144677872) has the molecular formula C33H40N6O3S and a molecular weight of 600.79 g/mol. Its IUPAC name is N-(1-cyclobutylcyclopropyl)-7-(6-ethynylspiro[2.5]octan-2-yl)-2-methylsulfonyl-8-[(3R)-3-phenylmorpholin-4-yl]purin-6-amine.

Molecular Properties

Compound NameN-(1-cyclobutylcyclopropyl)-7-(6-ethynylspiro[2.5]octan-2-yl)-2-methylsulfonyl-8-[(3R)-3-phenylmorpholin-4-yl]purin-6-amine
PubChem CID144677872
Molecular FormulaC33H40N6O3S
Molecular Weight600.79 g/mol
Exact Mass600.29
IUPAC NameN-(1-cyclobutylcyclopropyl)-7-(6-ethynylspiro[2.5]octan-2-yl)-2-methylsulfonyl-8-[(3R)-3-phenylmorpholin-4-yl]purin-6-amine
SMILESC#CC1CCC2(CC1)CC2n1c(N2CCOC[C@H]2c2ccccc2)nc2nc(S(C)(=O)=O)nc(NC3(C4CCC4)CC3)c21
InChIInChI=1S/C33H40N6O3S/c1-3-22-12-14-32(15-13-22)20-26(32)39-27-28(36-31(39)38-18-19-42-21-25(38)23-8-5-4-6-9-23)34-30(43(2,40)41)35-29(27)37-33(16-17-33)24-10-7-11-24/h1,4-6,8-9,22,24-26H,7,10-21H2,2H3,(H,34,35,37)/t22?,25-,26?,32?/m0/s1
InChIKeyMWRTWKCYXQHNOZ-CIVQUFIYSA-N
XLogP5.31
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.79
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3R)-3-phenylmorpholin-4-yl]-7-[(2R)-spiro[2.5]octan-2-yl]purin-2-yl]ethane-1,2-diol
CID 144678226
(Z)-[amino-[6-[3-(difluoromethyl)phenyl]-7-[(4-ethynylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]methylidene]carbamic acid
CID 134467720
6-N-[(1R)-1-cyclobutylethyl]-2-N-methyl-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purine-2,6-diamine
CID 90323180
6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3S)-3-phenylmorpholin-4-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90318932
6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-N-methylsulfanyl-8-[(3R)-3-phenylmorpholin-4-yl]purine-2-carboxamide
CID 90325169
(3R)-3,4-diphenylmorpholine
CID 22860790
1-[6-(2-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]ethane-1,2-diol
CID 90318920
(Z)-[amino-[6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]methylidene]carbamic acid
CID 144678495
3-[6-(3-ethylphenyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 136632445
4-[6-(5-chloro-3-pyridinyl)-2-(2,3-dihydro-1,3,4-oxadiazol-5-yl)-7-[1-(4-methylcyclohexyl)ethyl]purin-8-yl]-3-phenylmorpholine
CID 118558606
2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-6-amine
CID 118558955
5-chloro-1-[2-chloro-7-[(4-methylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-6-yl]pyridin-2-one
CID 118558857

Frequently Asked Questions

What is the IUPAC name of N-(1-cyclobutylcyclopropyl)-7-(6-ethynylspiro[2.5]octan-2-yl)-2-methylsulfonyl-8-[(3R)-3-phenylmorpholin-4-yl]purin-6-amine?
The IUPAC name of N-(1-cyclobutylcyclopropyl)-7-(6-ethynylspiro[2.5]octan-2-yl)-2-methylsulfonyl-8-[(3R)-3-phenylmorpholin-4-yl]purin-6-amine (CID 144677872) is N-(1-cyclobutylcyclopropyl)-7-(6-ethynylspiro[2.5]octan-2-yl)-2-methylsulfonyl-8-[(3R)-3-phenylmorpholin-4-yl]purin-6-amine.
What is the SMILES notation for N-(1-cyclobutylcyclopropyl)-7-(6-ethynylspiro[2.5]octan-2-yl)-2-methylsulfonyl-8-[(3R)-3-phenylmorpholin-4-yl]purin-6-amine?
The canonical SMILES for N-(1-cyclobutylcyclopropyl)-7-(6-ethynylspiro[2.5]octan-2-yl)-2-methylsulfonyl-8-[(3R)-3-phenylmorpholin-4-yl]purin-6-amine is C#CC1CCC2(CC1)CC2n1c(N2CCOC[C@H]2c2ccccc2)nc2nc(S(C)(=O)=O)nc(NC3(C4CCC4)CC3)c21.
What is the InChIKey of N-(1-cyclobutylcyclopropyl)-7-(6-ethynylspiro[2.5]octan-2-yl)-2-methylsulfonyl-8-[(3R)-3-phenylmorpholin-4-yl]purin-6-amine?
The InChIKey is MWRTWKCYXQHNOZ-CIVQUFIYSA-N. The full InChI is InChI=1S/C33H40N6O3S/c1-3-22-12-14-32(15-13-22)20-26(32)39-27-28(36-31(39)38-18-19-42-21-25(38)23-8-5-4-6-9-23)34-30(43(2,40)41)35-29(27)37-33(16-17-33)24-10-7-11-24/h1,4-6,8-9,22,24-26H,7,10-21H2,2H3,(H,34,35,37)/t22?,25-,26?,32?/m0/s1.
What are the key properties of N-(1-cyclobutylcyclopropyl)-7-(6-ethynylspiro[2.5]octan-2-yl)-2-methylsulfonyl-8-[(3R)-3-phenylmorpholin-4-yl]purin-6-amine?
N-(1-cyclobutylcyclopropyl)-7-(6-ethynylspiro[2.5]octan-2-yl)-2-methylsulfonyl-8-[(3R)-3-phenylmorpholin-4-yl]purin-6-amine has a molecular weight of 600.79 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclobutylcyclopropyl)-7-(6-ethynylspiro[2.5]octan-2-yl)-2-methylsulfonyl-8-[(3R)-3-phenylmorpholin-4-yl]purin-6-amine is sourced from PubChem (CID 144677872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).