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

C20H21N5O — CID 118911580

IUPAC[(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]-phenylmethanone
SMILESCN(c1ncnc2[nH]ccc12)[C@H]1CN(C(=O)c2ccccc2)CC12CC2
InChIInChI=1S/C20H21N5O/c1-24(18-15-7-10-21-17(15)22-13-23-18)16-11-25(12-20(16)8-9-20)19(26)14-5-3-2-4-6-14/h2-7,10,13,16H,8-9,11-12H2,1H3,(H,21,22,23)/t16-/m0/s1
InChIKeyWTLXPXUKKTVUIR-INIZCTEOSA-N
MW347.42 g/mol
LogP2.70
Rot. Bonds3

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

[(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]-phenylmethanone (PubChem CID 118911580) has the molecular formula C20H21N5O and a molecular weight of 347.42 g/mol. Its IUPAC name is [(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]-phenylmethanone.

Molecular Properties

Compound Name[(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]-phenylmethanone
PubChem CID118911580
Molecular FormulaC20H21N5O
Molecular Weight347.42 g/mol
Exact Mass347.17
IUPAC Name[(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]-phenylmethanone
SMILESCN(c1ncnc2[nH]ccc12)[C@H]1CN(C(=O)c2ccccc2)CC12CC2
InChIInChI=1S/C20H21N5O/c1-24(18-15-7-10-21-17(15)22-13-23-18)16-11-25(12-20(16)8-9-20)19(26)14-5-3-2-4-6-14/h2-7,10,13,16H,8-9,11-12H2,1H3,(H,21,22,23)/t16-/m0/s1
InChIKeyWTLXPXUKKTVUIR-INIZCTEOSA-N
XLogP2.70
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]-phenylmethanone?
The IUPAC name of [(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]-phenylmethanone (CID 118911580) is [(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]-phenylmethanone.
What is the SMILES notation for [(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]-phenylmethanone?
The canonical SMILES for [(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]-phenylmethanone is CN(c1ncnc2[nH]ccc12)[C@H]1CN(C(=O)c2ccccc2)CC12CC2.
What is the InChIKey of [(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]-phenylmethanone?
The InChIKey is WTLXPXUKKTVUIR-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21N5O/c1-24(18-15-7-10-21-17(15)22-13-23-18)16-11-25(12-20(16)8-9-20)19(26)14-5-3-2-4-6-14/h2-7,10,13,16H,8-9,11-12H2,1H3,(H,21,22,23)/t16-/m0/s1.
What are the key properties of [(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]-phenylmethanone?
[(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]-phenylmethanone has a molecular weight of 347.42 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]-phenylmethanone is sourced from PubChem (CID 118911580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).