4-[4-[(6-cyano-3-pyridinyl)-sulfinoamino]phenyl]-2-(cyclopropanecarbonylamino)-7H-pyrrolo[2,3-d]pyrimidine

C22H17N7O3S — CID 175345311

IUPAC4-[4-[(6-cyano-3-pyridinyl)-sulfinoamino]phenyl]-2-(cyclopropanecarbonylamino)-7H-pyrrolo[2,3-d]pyrimidine
SMILESN#Cc1ccc(N(c2ccc(-c3nc(NC(=O)C4CC4)nc4[nH]ccc34)cc2)S(=O)O)cn1
InChIInChI=1S/C22H17N7O3S/c23-11-15-5-8-17(12-25-15)29(33(31)32)16-6-3-13(4-7-16)19-18-9-10-24-20(18)27-22(26-19)28-21(30)14-1-2-14/h3-10,12,14H,1-2H2,(H,31,32)(H2,24,26,27,28,30)
InChIKeyZYFDFAWPKPGTGW-UHFFFAOYSA-N
MW459.49 g/mol
LogP3.51
Rot. Bonds6

About 4-[4-[(6-cyano-3-pyridinyl)-sulfinoamino]phenyl]-2-(cyclopropanecarbonylamino)-7H-pyrrolo[2,3-d]pyrimidine

4-[4-[(6-cyano-3-pyridinyl)-sulfinoamino]phenyl]-2-(cyclopropanecarbonylamino)-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 175345311) has the molecular formula C22H17N7O3S and a molecular weight of 459.49 g/mol. Its IUPAC name is 4-[4-[(6-cyano-3-pyridinyl)-sulfinoamino]phenyl]-2-(cyclopropanecarbonylamino)-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[4-[(6-cyano-3-pyridinyl)-sulfinoamino]phenyl]-2-(cyclopropanecarbonylamino)-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID175345311
Molecular FormulaC22H17N7O3S
Molecular Weight459.49 g/mol
Exact Mass459.11
IUPAC Name4-[4-[(6-cyano-3-pyridinyl)-sulfinoamino]phenyl]-2-(cyclopropanecarbonylamino)-7H-pyrrolo[2,3-d]pyrimidine
SMILESN#Cc1ccc(N(c2ccc(-c3nc(NC(=O)C4CC4)nc4[nH]ccc34)cc2)S(=O)O)cn1
InChIInChI=1S/C22H17N7O3S/c23-11-15-5-8-17(12-25-15)29(33(31)32)16-6-3-13(4-7-16)19-18-9-10-24-20(18)27-22(26-19)28-21(30)14-1-2-14/h3-10,12,14H,1-2H2,(H,31,32)(H2,24,26,27,28,30)
InChIKeyZYFDFAWPKPGTGW-UHFFFAOYSA-N
XLogP3.51
TPSA147.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[(6-chloro-3-pyridinyl)-sulfinoamino]phenyl]-6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridine
CID 175062717
N-[4-[4-[(6-cyano-3-pyridinyl)sulfanylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138572291
N-[4-[4-[(3-methylimidazol-4-yl)sulfonylamino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]cyclopropanecarboxamide
CID 138560989
N-[4-[4-[(4-cyanophenyl)sulfonylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138560771
N-[4-[8-(2-oxo-2-thiomorpholin-4-ylethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]cyclopropanecarboxamide
CID 138572788
N-(6-cyano-3-pyridinyl)-5-[5-(cyclopropanecarbonylamino)-3-pyridinyl]-1H-indazole-3-carboxamide
CID 89450886
N-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 87187786
N-[4-[8-(3-cyanobenzoyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide;cyclopropanecarboxamide
CID 159356202
N-[6-(3-cyano-4-fluorophenyl)pyrimidin-4-yl]cyclopropanecarboxamide
CID 129243996
N-[4-cyano-7-(4-methyl-3-pyridinyl)isoquinolin-3-yl]cyclopropanecarboxamide
CID 67975076
(E)-2-cyano-3-cyclopropyl-N-formyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]prop-2-enamide
CID 174990742
N-[5-[2-cyano-5-[(3S,5R)-5-(trifluoromethyl)piperidin-3-yl]oxy-4-pyridinyl]pyrazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
CID 164605204

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(6-cyano-3-pyridinyl)-sulfinoamino]phenyl]-2-(cyclopropanecarbonylamino)-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-[4-[(6-cyano-3-pyridinyl)-sulfinoamino]phenyl]-2-(cyclopropanecarbonylamino)-7H-pyrrolo[2,3-d]pyrimidine (CID 175345311) is 4-[4-[(6-cyano-3-pyridinyl)-sulfinoamino]phenyl]-2-(cyclopropanecarbonylamino)-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[4-[(6-cyano-3-pyridinyl)-sulfinoamino]phenyl]-2-(cyclopropanecarbonylamino)-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[4-[(6-cyano-3-pyridinyl)-sulfinoamino]phenyl]-2-(cyclopropanecarbonylamino)-7H-pyrrolo[2,3-d]pyrimidine is N#Cc1ccc(N(c2ccc(-c3nc(NC(=O)C4CC4)nc4[nH]ccc34)cc2)S(=O)O)cn1.
What is the InChIKey of 4-[4-[(6-cyano-3-pyridinyl)-sulfinoamino]phenyl]-2-(cyclopropanecarbonylamino)-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is ZYFDFAWPKPGTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N7O3S/c23-11-15-5-8-17(12-25-15)29(33(31)32)16-6-3-13(4-7-16)19-18-9-10-24-20(18)27-22(26-19)28-21(30)14-1-2-14/h3-10,12,14H,1-2H2,(H,31,32)(H2,24,26,27,28,30).
What are the key properties of 4-[4-[(6-cyano-3-pyridinyl)-sulfinoamino]phenyl]-2-(cyclopropanecarbonylamino)-7H-pyrrolo[2,3-d]pyrimidine?
4-[4-[(6-cyano-3-pyridinyl)-sulfinoamino]phenyl]-2-(cyclopropanecarbonylamino)-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 459.49 g/mol, XLogP of 3.51, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(6-cyano-3-pyridinyl)-sulfinoamino]phenyl]-2-(cyclopropanecarbonylamino)-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 175345311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).