N-[5-[4-chloro-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]formamide

C25H25ClN6O — CID 167207827

IUPACN-[5-[4-chloro-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]formamide
SMILESCc1ccc(-c2c(-c3ccc(N4CCN(C)CC4)nc3)[nH]c3nccc(Cl)c23)cc1NC=O
InChIInChI=1S/C25H25ClN6O/c1-16-3-4-17(13-20(16)29-15-33)22-23-19(26)7-8-27-25(23)30-24(22)18-5-6-21(28-14-18)32-11-9-31(2)10-12-32/h3-8,13-15H,9-12H2,1-2H3,(H,27,30)(H,29,33)
InChIKeyFKVRJIGXVMIRCW-UHFFFAOYSA-N
MW460.97 g/mol
LogP4.57
Rot. Bonds5

About N-[5-[4-chloro-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]formamide

N-[5-[4-chloro-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]formamide (PubChem CID 167207827) has the molecular formula C25H25ClN6O and a molecular weight of 460.97 g/mol. Its IUPAC name is N-[5-[4-chloro-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]formamide.

Molecular Properties

Compound NameN-[5-[4-chloro-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]formamide
PubChem CID167207827
Molecular FormulaC25H25ClN6O
Molecular Weight460.97 g/mol
Exact Mass460.18
IUPAC NameN-[5-[4-chloro-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]formamide
SMILESCc1ccc(-c2c(-c3ccc(N4CCN(C)CC4)nc3)[nH]c3nccc(Cl)c23)cc1NC=O
InChIInChI=1S/C25H25ClN6O/c1-16-3-4-17(13-20(16)29-15-33)22-23-19(26)7-8-27-25(23)30-24(22)18-5-6-21(28-14-18)32-11-9-31(2)10-12-32/h3-8,13-15H,9-12H2,1-2H3,(H,27,30)(H,29,33)
InChIKeyFKVRJIGXVMIRCW-UHFFFAOYSA-N
XLogP4.57
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.97
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[7-[4-chloro-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one
CID 146401459
1-[5-[4-chloro-2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]but-3-en-2-one
CID 167555392
N-[5-[4-chloro-2-[3-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide
CID 146401406
N-[2-methyl-5-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide
CID 146401353
4-chloro-3-[3-(ethenylsulfonylmethyl)-4-methylphenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine
CID 167658506
6-[4-chloro-2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-methyl-2,3-dihydro-1,4-benzoxazine
CID 146411198
1-[2-methyl-5-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]but-3-en-2-one
CID 167574843
N-[5-[4-chloro-2-[3-[[4-(2-oxopropyl)piperazin-1-yl]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide
CID 167207637
1-[5-[5-chloro-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]but-3-en-2-one
CID 167602492
1-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]-4-methylpiperazine
CID 134426894
N-[5-[4-chloro-5-(1-ethylimidazol-4-yl)-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide
CID 156759691
N-[5-[4-methoxy-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide
CID 146401429

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-chloro-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]formamide?
The IUPAC name of N-[5-[4-chloro-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]formamide (CID 167207827) is N-[5-[4-chloro-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]formamide.
What is the SMILES notation for N-[5-[4-chloro-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]formamide?
The canonical SMILES for N-[5-[4-chloro-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]formamide is Cc1ccc(-c2c(-c3ccc(N4CCN(C)CC4)nc3)[nH]c3nccc(Cl)c23)cc1NC=O.
What is the InChIKey of N-[5-[4-chloro-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]formamide?
The InChIKey is FKVRJIGXVMIRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6O/c1-16-3-4-17(13-20(16)29-15-33)22-23-19(26)7-8-27-25(23)30-24(22)18-5-6-21(28-14-18)32-11-9-31(2)10-12-32/h3-8,13-15H,9-12H2,1-2H3,(H,27,30)(H,29,33).
What are the key properties of N-[5-[4-chloro-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]formamide?
N-[5-[4-chloro-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]formamide has a molecular weight of 460.97 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-chloro-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]formamide is sourced from PubChem (CID 167207827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).