(1S,5S)-1-cyano-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]-3-azabicyclo[3.2.0]hept-6-ene-3-sulfonamide

About (1S,5S)-1-cyano-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]-3-azabicyclo[3.2.0]hept-6-ene-3-sulfonamide

(1S,5S)-1-cyano-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]-3-azabicyclo[3.2.0]hept-6-ene-3-sulfonamide (PubChem CID 130451619) has the molecular formula C18H21N7O2S and a molecular weight of 399.48 g/mol. Its IUPAC name is (1S,5S)-1-cyano-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]-3-azabicyclo[3.2.0]hept-6-ene-3-sulfonamide.

Molecular Properties

Compound Name	(1S,5S)-1-cyano-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]-3-azabicyclo[3.2.0]hept-6-ene-3-sulfonamide
PubChem CID	130451619
Molecular Formula	C18H21N7O2S
Molecular Weight	399.48 g/mol
Exact Mass	399.15
IUPAC Name	(1S,5S)-1-cyano-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]-3-azabicyclo[3.2.0]hept-6-ene-3-sulfonamide
SMILES	CN(c1ncnc2[nH]ccc12)C1CC(NS(=O)(=O)N2C[C@H]3C=C[C@@]3(C#N)C2)C1
InChI	InChI=1S/C18H21N7O2S/c1-24(17-15-3-5-20-16(15)21-11-22-17)14-6-13(7-14)23-28(26,27)25-8-12-2-4-18(12,9-19)10-25/h2-5,11-14,23H,6-8,10H2,1H3,(H,20,21,22)/t12-,13?,14?,18-/m1/s1
InChIKey	HVPYFDVPYLVZEH-PNDQRGPWSA-N
XLogP	0.77
TPSA	118.01 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	28
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.48
LogP ≤ 5	0.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-1-cyano-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]-3-azabicyclo[3.2.0]hept-6-ene-3-sulfonamide?

The IUPAC name of (1S,5S)-1-cyano-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]-3-azabicyclo[3.2.0]hept-6-ene-3-sulfonamide (CID 130451619) is (1S,5S)-1-cyano-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]-3-azabicyclo[3.2.0]hept-6-ene-3-sulfonamide.

What is the SMILES notation for (1S,5S)-1-cyano-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]-3-azabicyclo[3.2.0]hept-6-ene-3-sulfonamide?

The canonical SMILES for (1S,5S)-1-cyano-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]-3-azabicyclo[3.2.0]hept-6-ene-3-sulfonamide is CN(c1ncnc2[nH]ccc12)C1CC(NS(=O)(=O)N2C[C@H]3C=C[C@@]3(C#N)C2)C1.

What is the InChIKey of (1S,5S)-1-cyano-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]-3-azabicyclo[3.2.0]hept-6-ene-3-sulfonamide?

The InChIKey is HVPYFDVPYLVZEH-PNDQRGPWSA-N. The full InChI is InChI=1S/C18H21N7O2S/c1-24(17-15-3-5-20-16(15)21-11-22-17)14-6-13(7-14)23-28(26,27)25-8-12-2-4-18(12,9-19)10-25/h2-5,11-14,23H,6-8,10H2,1H3,(H,20,21,22)/t12-,13?,14?,18-/m1/s1.

What are the key properties of (1S,5S)-1-cyano-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]-3-azabicyclo[3.2.0]hept-6-ene-3-sulfonamide?

(1S,5S)-1-cyano-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]-3-azabicyclo[3.2.0]hept-6-ene-3-sulfonamide has a molecular weight of 399.48 g/mol, XLogP of 0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5S)-1-cyano-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]-3-azabicyclo[3.2.0]hept-6-ene-3-sulfonamide is sourced from PubChem (CID 130451619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).