4-(5-fluoro-2,3-dihydroindol-1-yl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine

C23H19FN8 — CID 57335421

IUPAC4-(5-fluoro-2,3-dihydroindol-1-yl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
SMILESCn1cc(-c2cnc3[nH]cc(-c4cc(N5CCc6cc(F)ccc65)nc(N)n4)c3c2)cn1
InChIInChI=1S/C23H19FN8/c1-31-12-15(10-28-31)14-7-17-18(11-27-22(17)26-9-14)19-8-21(30-23(25)29-19)32-5-4-13-6-16(24)2-3-20(13)32/h2-3,6-12H,4-5H2,1H3,(H,26,27)(H2,25,29,30)
InChIKeyKWXINVRBJAYPJL-UHFFFAOYSA-N
MW426.46 g/mol
LogP3.84
Rot. Bonds3

About 4-(5-fluoro-2,3-dihydroindol-1-yl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine

4-(5-fluoro-2,3-dihydroindol-1-yl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine (PubChem CID 57335421) has the molecular formula C23H19FN8 and a molecular weight of 426.46 g/mol. Its IUPAC name is 4-(5-fluoro-2,3-dihydroindol-1-yl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(5-fluoro-2,3-dihydroindol-1-yl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
PubChem CID57335421
Molecular FormulaC23H19FN8
Molecular Weight426.46 g/mol
Exact Mass426.17
IUPAC Name4-(5-fluoro-2,3-dihydroindol-1-yl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
SMILESCn1cc(-c2cnc3[nH]cc(-c4cc(N5CCc6cc(F)ccc65)nc(N)n4)c3c2)cn1
InChIInChI=1S/C23H19FN8/c1-31-12-15(10-28-31)14-7-17-18(11-27-22(17)26-9-14)19-8-21(30-23(25)29-19)32-5-4-13-6-16(24)2-3-20(13)32/h2-3,6-12H,4-5H2,1H3,(H,26,27)(H2,25,29,30)
InChIKeyKWXINVRBJAYPJL-UHFFFAOYSA-N
XLogP3.84
TPSA101.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-2,3-dihydroindol-1-yl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-(5-fluoro-2,3-dihydroindol-1-yl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine (CID 57335421) is 4-(5-fluoro-2,3-dihydroindol-1-yl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-(5-fluoro-2,3-dihydroindol-1-yl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-(5-fluoro-2,3-dihydroindol-1-yl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine is Cn1cc(-c2cnc3[nH]cc(-c4cc(N5CCc6cc(F)ccc65)nc(N)n4)c3c2)cn1.
What is the InChIKey of 4-(5-fluoro-2,3-dihydroindol-1-yl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?
The InChIKey is KWXINVRBJAYPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN8/c1-31-12-15(10-28-31)14-7-17-18(11-27-22(17)26-9-14)19-8-21(30-23(25)29-19)32-5-4-13-6-16(24)2-3-20(13)32/h2-3,6-12H,4-5H2,1H3,(H,26,27)(H2,25,29,30).
What are the key properties of 4-(5-fluoro-2,3-dihydroindol-1-yl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?
4-(5-fluoro-2,3-dihydroindol-1-yl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine has a molecular weight of 426.46 g/mol, XLogP of 3.84, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-2,3-dihydroindol-1-yl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 57335421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).