N-methyl-N-[5-(3-methylphenyl)sulfonyl-5-azaspiro[2.4]heptan-7-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C20H23N5O2S — CID 130234095

IUPACN-methyl-N-[5-(3-methylphenyl)sulfonyl-5-azaspiro[2.4]heptan-7-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1cccc(S(=O)(=O)N2CC(N(C)c3ncnc4[nH]ccc34)C3(CC3)C2)c1
InChIInChI=1S/C20H23N5O2S/c1-14-4-3-5-15(10-14)28(26,27)25-11-17(20(12-25)7-8-20)24(2)19-16-6-9-21-18(16)22-13-23-19/h3-6,9-10,13,17H,7-8,11-12H2,1-2H3,(H,21,22,23)
InChIKeyONQULHWPVWQCNN-UHFFFAOYSA-N
MW397.50 g/mol
LogP2.56
Rot. Bonds4

About N-methyl-N-[5-(3-methylphenyl)sulfonyl-5-azaspiro[2.4]heptan-7-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-methyl-N-[5-(3-methylphenyl)sulfonyl-5-azaspiro[2.4]heptan-7-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 130234095) has the molecular formula C20H23N5O2S and a molecular weight of 397.50 g/mol. Its IUPAC name is N-methyl-N-[5-(3-methylphenyl)sulfonyl-5-azaspiro[2.4]heptan-7-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-methyl-N-[5-(3-methylphenyl)sulfonyl-5-azaspiro[2.4]heptan-7-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID130234095
Molecular FormulaC20H23N5O2S
Molecular Weight397.50 g/mol
Exact Mass397.16
IUPAC NameN-methyl-N-[5-(3-methylphenyl)sulfonyl-5-azaspiro[2.4]heptan-7-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1cccc(S(=O)(=O)N2CC(N(C)c3ncnc4[nH]ccc34)C3(CC3)C2)c1
InChIInChI=1S/C20H23N5O2S/c1-14-4-3-5-15(10-14)28(26,27)25-11-17(20(12-25)7-8-20)24(2)19-16-6-9-21-18(16)22-13-23-19/h3-6,9-10,13,17H,7-8,11-12H2,1-2H3,(H,21,22,23)
InChIKeyONQULHWPVWQCNN-UHFFFAOYSA-N
XLogP2.56
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(7S)-5-(benzenesulfonyl)-5-azaspiro[2.4]heptan-7-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 118911559
3-[[7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]sulfonyl]benzonitrile
CID 130234087
N-[(7R)-5-(4-methoxyphenyl)sulfonyl-5-azaspiro[2.4]heptan-7-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 118911588
N-methyl-N-[(7R)-5-propylsulfonyl-5-azaspiro[2.4]heptan-7-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 118911566
[(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 118911512
3-[(7S)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]-3-oxopropanenitrile
CID 118911645
N-[(7R)-5-azaspiro[2.4]heptan-7-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 118911509
N-(2,4-dichlorophenyl)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptane-5-carboxamide
CID 130234069
N-(1-ethylsulfonylpyrrolidin-3-yl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 134537153
4-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]sulfonylbenzonitrile
CID 134537159
3-[3-[ethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]sulfonylbenzonitrile
CID 134537040
N-[4-[[3-(benzenesulfonyl)azetidin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 58293168

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[5-(3-methylphenyl)sulfonyl-5-azaspiro[2.4]heptan-7-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-methyl-N-[5-(3-methylphenyl)sulfonyl-5-azaspiro[2.4]heptan-7-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 130234095) is N-methyl-N-[5-(3-methylphenyl)sulfonyl-5-azaspiro[2.4]heptan-7-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-methyl-N-[5-(3-methylphenyl)sulfonyl-5-azaspiro[2.4]heptan-7-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-methyl-N-[5-(3-methylphenyl)sulfonyl-5-azaspiro[2.4]heptan-7-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is Cc1cccc(S(=O)(=O)N2CC(N(C)c3ncnc4[nH]ccc34)C3(CC3)C2)c1.
What is the InChIKey of N-methyl-N-[5-(3-methylphenyl)sulfonyl-5-azaspiro[2.4]heptan-7-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is ONQULHWPVWQCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S/c1-14-4-3-5-15(10-14)28(26,27)25-11-17(20(12-25)7-8-20)24(2)19-16-6-9-21-18(16)22-13-23-19/h3-6,9-10,13,17H,7-8,11-12H2,1-2H3,(H,21,22,23).
What are the key properties of N-methyl-N-[5-(3-methylphenyl)sulfonyl-5-azaspiro[2.4]heptan-7-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-methyl-N-[5-(3-methylphenyl)sulfonyl-5-azaspiro[2.4]heptan-7-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 397.50 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[5-(3-methylphenyl)sulfonyl-5-azaspiro[2.4]heptan-7-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 130234095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).