4-[1-[2-(2-chlorophenyl)ethyl]-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine

C23H22ClN7 — CID 130204317

IUPAC4-[1-[2-(2-chlorophenyl)ethyl]-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
SMILESCn1nccc1Nc1nccc(-c2cnc3c(c2)CCN3CCc2ccccc2Cl)n1
InChIInChI=1S/C23H22ClN7/c1-30-21(7-11-27-30)29-23-25-10-6-20(28-23)18-14-17-9-13-31(22(17)26-15-18)12-8-16-4-2-3-5-19(16)24/h2-7,10-11,14-15H,8-9,12-13H2,1H3,(H,25,28,29)
InChIKeyPVTXGNUJEXWQQS-UHFFFAOYSA-N
MW431.93 g/mol
LogP4.27
Rot. Bonds6

About 4-[1-[2-(2-chlorophenyl)ethyl]-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine

4-[1-[2-(2-chlorophenyl)ethyl]-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine (PubChem CID 130204317) has the molecular formula C23H22ClN7 and a molecular weight of 431.93 g/mol. Its IUPAC name is 4-[1-[2-(2-chlorophenyl)ethyl]-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[1-[2-(2-chlorophenyl)ethyl]-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
PubChem CID130204317
Molecular FormulaC23H22ClN7
Molecular Weight431.93 g/mol
Exact Mass431.16
IUPAC Name4-[1-[2-(2-chlorophenyl)ethyl]-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
SMILESCn1nccc1Nc1nccc(-c2cnc3c(c2)CCN3CCc2ccccc2Cl)n1
InChIInChI=1S/C23H22ClN7/c1-30-21(7-11-27-30)29-23-25-10-6-20(28-23)18-14-17-9-13-31(22(17)26-15-18)12-8-16-4-2-3-5-19(16)24/h2-7,10-11,14-15H,8-9,12-13H2,1H3,(H,25,28,29)
InChIKeyPVTXGNUJEXWQQS-UHFFFAOYSA-N
XLogP4.27
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.93
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(2-chlorophenyl)ethyl]-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The IUPAC name of 4-[1-[2-(2-chlorophenyl)ethyl]-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine (CID 130204317) is 4-[1-[2-(2-chlorophenyl)ethyl]-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-[1-[2-(2-chlorophenyl)ethyl]-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The canonical SMILES for 4-[1-[2-(2-chlorophenyl)ethyl]-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine is Cn1nccc1Nc1nccc(-c2cnc3c(c2)CCN3CCc2ccccc2Cl)n1.
What is the InChIKey of 4-[1-[2-(2-chlorophenyl)ethyl]-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The InChIKey is PVTXGNUJEXWQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN7/c1-30-21(7-11-27-30)29-23-25-10-6-20(28-23)18-14-17-9-13-31(22(17)26-15-18)12-8-16-4-2-3-5-19(16)24/h2-7,10-11,14-15H,8-9,12-13H2,1H3,(H,25,28,29).
What are the key properties of 4-[1-[2-(2-chlorophenyl)ethyl]-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
4-[1-[2-(2-chlorophenyl)ethyl]-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine has a molecular weight of 431.93 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-(2-chlorophenyl)ethyl]-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 130204317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).