4-(1-butan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine

C28H35FN8 — CID 166631993

IUPAC4-(1-butan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine
SMILESCCC(C)n1cc(-c2nc(Nc3ccc(CN4CCN(C(C)C)CC4)cn3)ncc2F)c2cccnc21
InChIInChI=1S/C28H35FN8/c1-5-20(4)37-18-23(22-7-6-10-30-27(22)37)26-24(29)16-32-28(34-26)33-25-9-8-21(15-31-25)17-35-11-13-36(14-12-35)19(2)3/h6-10,15-16,18-20H,5,11-14,17H2,1-4H3,(H,31,32,33,34)
InChIKeyOYOOKQHAKAOWPK-UHFFFAOYSA-N
MW502.64 g/mol
LogP5.27
Rot. Bonds8

About 4-(1-butan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine

4-(1-butan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine (PubChem CID 166631993) has the molecular formula C28H35FN8 and a molecular weight of 502.64 g/mol. Its IUPAC name is 4-(1-butan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(1-butan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine
PubChem CID166631993
Molecular FormulaC28H35FN8
Molecular Weight502.64 g/mol
Exact Mass502.30
IUPAC Name4-(1-butan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine
SMILESCCC(C)n1cc(-c2nc(Nc3ccc(CN4CCN(C(C)C)CC4)cn3)ncc2F)c2cccnc21
InChIInChI=1S/C28H35FN8/c1-5-20(4)37-18-23(22-7-6-10-30-27(22)37)26-24(29)16-32-28(34-26)33-25-9-8-21(15-31-25)17-35-11-13-36(14-12-35)19(2)3/h6-10,15-16,18-20H,5,11-14,17H2,1-4H3,(H,31,32,33,34)
InChIKeyOYOOKQHAKAOWPK-UHFFFAOYSA-N
XLogP5.27
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.64
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-(1-butan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(1-butan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine?
The IUPAC name of 4-(1-butan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine (CID 166631993) is 4-(1-butan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(1-butan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine?
The canonical SMILES for 4-(1-butan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine is CCC(C)n1cc(-c2nc(Nc3ccc(CN4CCN(C(C)C)CC4)cn3)ncc2F)c2cccnc21.
What is the InChIKey of 4-(1-butan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine?
The InChIKey is OYOOKQHAKAOWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN8/c1-5-20(4)37-18-23(22-7-6-10-30-27(22)37)26-24(29)16-32-28(34-26)33-25-9-8-21(15-31-25)17-35-11-13-36(14-12-35)19(2)3/h6-10,15-16,18-20H,5,11-14,17H2,1-4H3,(H,31,32,33,34).
What are the key properties of 4-(1-butan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine?
4-(1-butan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine has a molecular weight of 502.64 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-butan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 166631993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).