2-methyl-1-[(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]propan-1-one

C17H23N5O — CID 118911482

IUPAC2-methyl-1-[(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]propan-1-one
SMILESCC(C)C(=O)N1C[C@H](N(C)c2ncnc3[nH]ccc23)C2(CC2)C1
InChIInChI=1S/C17H23N5O/c1-11(2)16(23)22-8-13(17(9-22)5-6-17)21(3)15-12-4-7-18-14(12)19-10-20-15/h4,7,10-11,13H,5-6,8-9H2,1-3H3,(H,18,19,20)/t13-/m0/s1
InChIKeyFWXSIDOZNKTNTP-ZDUSSCGKSA-N
MW313.41 g/mol
LogP2.04
Rot. Bonds3

About 2-methyl-1-[(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]propan-1-one

2-methyl-1-[(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]propan-1-one (PubChem CID 118911482) has the molecular formula C17H23N5O and a molecular weight of 313.41 g/mol. Its IUPAC name is 2-methyl-1-[(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]propan-1-one
PubChem CID118911482
Molecular FormulaC17H23N5O
Molecular Weight313.41 g/mol
Exact Mass313.19
IUPAC Name2-methyl-1-[(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]propan-1-one
SMILESCC(C)C(=O)N1C[C@H](N(C)c2ncnc3[nH]ccc23)C2(CC2)C1
InChIInChI=1S/C17H23N5O/c1-11(2)16(23)22-8-13(17(9-22)5-6-17)21(3)15-12-4-7-18-14(12)19-10-20-15/h4,7,10-11,13H,5-6,8-9H2,1-3H3,(H,18,19,20)/t13-/m0/s1
InChIKeyFWXSIDOZNKTNTP-ZDUSSCGKSA-N
XLogP2.04
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.41
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]propan-1-one (CID 118911482) is 2-methyl-1-[(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]propan-1-one is CC(C)C(=O)N1C[C@H](N(C)c2ncnc3[nH]ccc23)C2(CC2)C1.
What is the InChIKey of 2-methyl-1-[(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]propan-1-one?
The InChIKey is FWXSIDOZNKTNTP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H23N5O/c1-11(2)16(23)22-8-13(17(9-22)5-6-17)21(3)15-12-4-7-18-14(12)19-10-20-15/h4,7,10-11,13H,5-6,8-9H2,1-3H3,(H,18,19,20)/t13-/m0/s1.
What are the key properties of 2-methyl-1-[(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]propan-1-one?
2-methyl-1-[(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]propan-1-one has a molecular weight of 313.41 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]propan-1-one is sourced from PubChem (CID 118911482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).