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

C19H21N5O2S — CID 118911477

IUPACN-[(7R)-5-(benzenesulfonyl)-5-azaspiro[2.4]heptan-7-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(c1ncnc2[nH]ccc12)[C@H]1CN(S(=O)(=O)c2ccccc2)CC12CC2
InChIInChI=1S/C19H21N5O2S/c1-23(18-15-7-10-20-17(15)21-13-22-18)16-11-24(12-19(16)8-9-19)27(25,26)14-5-3-2-4-6-14/h2-7,10,13,16H,8-9,11-12H2,1H3,(H,20,21,22)/t16-/m0/s1
InChIKeyMWCVRSQNXAOLSO-INIZCTEOSA-N
MW383.48 g/mol
LogP2.25
Rot. Bonds4

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

N-[(7R)-5-(benzenesulfonyl)-5-azaspiro[2.4]heptan-7-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 118911477) has the molecular formula C19H21N5O2S and a molecular weight of 383.48 g/mol. Its IUPAC name is N-[(7R)-5-(benzenesulfonyl)-5-azaspiro[2.4]heptan-7-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(7R)-5-(benzenesulfonyl)-5-azaspiro[2.4]heptan-7-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID118911477
Molecular FormulaC19H21N5O2S
Molecular Weight383.48 g/mol
Exact Mass383.14
IUPAC NameN-[(7R)-5-(benzenesulfonyl)-5-azaspiro[2.4]heptan-7-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(c1ncnc2[nH]ccc12)[C@H]1CN(S(=O)(=O)c2ccccc2)CC12CC2
InChIInChI=1S/C19H21N5O2S/c1-23(18-15-7-10-20-17(15)21-13-22-18)16-11-24(12-19(16)8-9-19)27(25,26)14-5-3-2-4-6-14/h2-7,10,13,16H,8-9,11-12H2,1H3,(H,20,21,22)/t16-/m0/s1
InChIKeyMWCVRSQNXAOLSO-INIZCTEOSA-N
XLogP2.25
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.48
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(7R)-5-(benzenesulfonyl)-5-azaspiro[2.4]heptan-7-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(7R)-5-(benzenesulfonyl)-5-azaspiro[2.4]heptan-7-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 118911477) is N-[(7R)-5-(benzenesulfonyl)-5-azaspiro[2.4]heptan-7-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(7R)-5-(benzenesulfonyl)-5-azaspiro[2.4]heptan-7-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(7R)-5-(benzenesulfonyl)-5-azaspiro[2.4]heptan-7-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is CN(c1ncnc2[nH]ccc12)[C@H]1CN(S(=O)(=O)c2ccccc2)CC12CC2.
What is the InChIKey of N-[(7R)-5-(benzenesulfonyl)-5-azaspiro[2.4]heptan-7-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is MWCVRSQNXAOLSO-INIZCTEOSA-N. The full InChI is InChI=1S/C19H21N5O2S/c1-23(18-15-7-10-20-17(15)21-13-22-18)16-11-24(12-19(16)8-9-19)27(25,26)14-5-3-2-4-6-14/h2-7,10,13,16H,8-9,11-12H2,1H3,(H,20,21,22)/t16-/m0/s1.
What are the key properties of N-[(7R)-5-(benzenesulfonyl)-5-azaspiro[2.4]heptan-7-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-[(7R)-5-(benzenesulfonyl)-5-azaspiro[2.4]heptan-7-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 383.48 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7R)-5-(benzenesulfonyl)-5-azaspiro[2.4]heptan-7-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 118911477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).