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

C16H23N5O2S — CID 130234072

IUPACN-methyl-N-(5-propan-2-ylsulfonyl-5-azaspiro[2.4]heptan-7-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC(C)S(=O)(=O)N1CC(N(C)c2ncnc3[nH]ccc23)C2(CC2)C1
InChIInChI=1S/C16H23N5O2S/c1-11(2)24(22,23)21-8-13(16(9-21)5-6-16)20(3)15-12-4-7-17-14(12)18-10-19-15/h4,7,10-11,13H,5-6,8-9H2,1-3H3,(H,17,18,19)
InChIKeyRHJRMSRICKVSAN-UHFFFAOYSA-N
MW349.46 g/mol
LogP1.60
Rot. Bonds4

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

N-methyl-N-(5-propan-2-ylsulfonyl-5-azaspiro[2.4]heptan-7-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 130234072) has the molecular formula C16H23N5O2S and a molecular weight of 349.46 g/mol. Its IUPAC name is N-methyl-N-(5-propan-2-ylsulfonyl-5-azaspiro[2.4]heptan-7-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-methyl-N-(5-propan-2-ylsulfonyl-5-azaspiro[2.4]heptan-7-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID130234072
Molecular FormulaC16H23N5O2S
Molecular Weight349.46 g/mol
Exact Mass349.16
IUPAC NameN-methyl-N-(5-propan-2-ylsulfonyl-5-azaspiro[2.4]heptan-7-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC(C)S(=O)(=O)N1CC(N(C)c2ncnc3[nH]ccc23)C2(CC2)C1
InChIInChI=1S/C16H23N5O2S/c1-11(2)24(22,23)21-8-13(16(9-21)5-6-16)20(3)15-12-4-7-17-14(12)18-10-19-15/h4,7,10-11,13H,5-6,8-9H2,1-3H3,(H,17,18,19)
InChIKeyRHJRMSRICKVSAN-UHFFFAOYSA-N
XLogP1.60
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(7R)-5-ethylsulfonyl-5-azaspiro[2.4]heptan-7-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 118911587
N-methyl-N-[(7R)-5-propylsulfonyl-5-azaspiro[2.4]heptan-7-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 118911566
N-[(7S)-5-(benzenesulfonyl)-5-azaspiro[2.4]heptan-7-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 118911559
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-[5-(3-methylphenyl)sulfonyl-5-azaspiro[2.4]heptan-7-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 130234095
2-[[(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]sulfonyl]benzonitrile
CID 118911639
3-[[7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]sulfonyl]benzonitrile
CID 130234087
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
4-[(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptane-5-carbonyl]benzonitrile
CID 118911562
N-(2,4-dichlorophenyl)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptane-5-carboxamide
CID 130234069
[(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

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(5-propan-2-ylsulfonyl-5-azaspiro[2.4]heptan-7-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-methyl-N-(5-propan-2-ylsulfonyl-5-azaspiro[2.4]heptan-7-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 130234072) is N-methyl-N-(5-propan-2-ylsulfonyl-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-propan-2-ylsulfonyl-5-azaspiro[2.4]heptan-7-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-methyl-N-(5-propan-2-ylsulfonyl-5-azaspiro[2.4]heptan-7-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is CC(C)S(=O)(=O)N1CC(N(C)c2ncnc3[nH]ccc23)C2(CC2)C1.
What is the InChIKey of N-methyl-N-(5-propan-2-ylsulfonyl-5-azaspiro[2.4]heptan-7-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is RHJRMSRICKVSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O2S/c1-11(2)24(22,23)21-8-13(16(9-21)5-6-16)20(3)15-12-4-7-17-14(12)18-10-19-15/h4,7,10-11,13H,5-6,8-9H2,1-3H3,(H,17,18,19).
What are the key properties of N-methyl-N-(5-propan-2-ylsulfonyl-5-azaspiro[2.4]heptan-7-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-methyl-N-(5-propan-2-ylsulfonyl-5-azaspiro[2.4]heptan-7-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 349.46 g/mol, XLogP of 1.60, 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-propan-2-ylsulfonyl-5-azaspiro[2.4]heptan-7-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 130234072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).