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

C26H27ClN6O — CID 146411198

IUPAC6-[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
SMILESCN1CCN(c2cc(-c3[nH]c4nccc(Cl)c4c3-c3ccc4c(c3)N(C)CCO4)ccn2)CC1
InChIInChI=1S/C26H27ClN6O/c1-31-9-11-33(12-10-31)22-16-18(5-7-28-22)25-23(24-19(27)6-8-29-26(24)30-25)17-3-4-21-20(15-17)32(2)13-14-34-21/h3-8,15-16H,9-14H2,1-2H3,(H,29,30)
InChIKeyFKJNEOPMHRPQMR-UHFFFAOYSA-N
MW475.00 g/mol
LogP4.53
Rot. Bonds3

About 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

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 (PubChem CID 146411198) has the molecular formula C26H27ClN6O and a molecular weight of 475.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID146411198
Molecular FormulaC26H27ClN6O
Molecular Weight475.00 g/mol
Exact Mass474.19
IUPAC Name6-[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
SMILESCN1CCN(c2cc(-c3[nH]c4nccc(Cl)c4c3-c3ccc4c(c3)N(C)CCO4)ccn2)CC1
InChIInChI=1S/C26H27ClN6O/c1-31-9-11-33(12-10-31)22-16-18(5-7-28-22)25-23(24-19(27)6-8-29-26(24)30-25)17-3-4-21-20(15-17)32(2)13-14-34-21/h3-8,15-16H,9-14H2,1-2H3,(H,29,30)
InChIKeyFKJNEOPMHRPQMR-UHFFFAOYSA-N
XLogP4.53
TPSA60.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.00
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]formamide
CID 167207827
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
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
4-chloro-3-[3-(ethenylsulfonylmethyl)-4-methylphenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine
CID 167658506
1-[6-[4-chloro-2-[4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydroindol-1-yl]prop-2-en-1-one
CID 146401334
1-[5-[4-chloro-2-[4-(morpholine-4-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]but-3-en-2-one
CID 167690199
4-chloro-2-iodo-3-(1-prop-2-enyl-2,3-dihydroindol-6-yl)-1H-pyrrolo[2,3-b]pyridine
CID 156697189
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazole-4-carboxamide
CID 24610816
N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)pyridine-2-carboxamide
CID 110744724
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
6-chloro-7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazine
CID 171788147

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCN(c2cc(-c3[nH]c4nccc(Cl)c4c3-c3ccc4c(c3)N(C)CCO4)ccn2)CC1.
What is the InChIKey of 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?
The InChIKey is FKJNEOPMHRPQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN6O/c1-31-9-11-33(12-10-31)22-16-18(5-7-28-22)25-23(24-19(27)6-8-29-26(24)30-25)17-3-4-21-20(15-17)32(2)13-14-34-21/h3-8,15-16H,9-14H2,1-2H3,(H,29,30).
What are the key properties of 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?
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 has a molecular weight of 475.00 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146411198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).