N-[3-[[[5-cyano-2-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide

C22H21N7O2S — CID 71277539

IUPACN-[3-[[[5-cyano-2-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
SMILESCc1cc(-c2cc3c(NCc4cccnc4N(C)S(C)(=O)=O)c(C#N)cnc3[nH]2)ccn1
InChIInChI=1S/C22H21N7O2S/c1-14-9-15(6-8-24-14)19-10-18-20(17(11-23)13-27-21(18)28-19)26-12-16-5-4-7-25-22(16)29(2)32(3,30)31/h4-10,13H,12H2,1-3H3,(H2,26,27,28)
InChIKeyUPABBOVWARPMGK-UHFFFAOYSA-N
MW447.52 g/mol
LogP3.21
Rot. Bonds6

About N-[3-[[[5-cyano-2-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide

N-[3-[[[5-cyano-2-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide (PubChem CID 71277539) has the molecular formula C22H21N7O2S and a molecular weight of 447.52 g/mol. Its IUPAC name is N-[3-[[[5-cyano-2-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-[[[5-cyano-2-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
PubChem CID71277539
Molecular FormulaC22H21N7O2S
Molecular Weight447.52 g/mol
Exact Mass447.15
IUPAC NameN-[3-[[[5-cyano-2-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
SMILESCc1cc(-c2cc3c(NCc4cccnc4N(C)S(C)(=O)=O)c(C#N)cnc3[nH]2)ccn1
InChIInChI=1S/C22H21N7O2S/c1-14-9-15(6-8-24-14)19-10-18-20(17(11-23)13-27-21(18)28-19)26-12-16-5-4-7-25-22(16)29(2)32(3,30)31/h4-10,13H,12H2,1-3H3,(H2,26,27,28)
InChIKeyUPABBOVWARPMGK-UHFFFAOYSA-N
XLogP3.21
TPSA127.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[[5-cyano-2-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[3-[[[5-cyano-2-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide (CID 71277539) is N-[3-[[[5-cyano-2-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[3-[[[5-cyano-2-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[3-[[[5-cyano-2-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide is Cc1cc(-c2cc3c(NCc4cccnc4N(C)S(C)(=O)=O)c(C#N)cnc3[nH]2)ccn1.
What is the InChIKey of N-[3-[[[5-cyano-2-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?
The InChIKey is UPABBOVWARPMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O2S/c1-14-9-15(6-8-24-14)19-10-18-20(17(11-23)13-27-21(18)28-19)26-12-16-5-4-7-25-22(16)29(2)32(3,30)31/h4-10,13H,12H2,1-3H3,(H2,26,27,28).
What are the key properties of N-[3-[[[5-cyano-2-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?
N-[3-[[[5-cyano-2-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide has a molecular weight of 447.52 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[5-cyano-2-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 71277539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).