2-[[2-[(1-acetyl-5-methoxy-2,3-dihydroindol-6-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide

C25H24FN7O3 — CID 59441814

IUPAC2-[[2-[(1-acetyl-5-methoxy-2,3-dihydroindol-6-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide
SMILESCNC(=O)c1c(F)cccc1Nc1nc(Nc2cc3c(cc2OC)CCN3C(C)=O)nc2[nH]ccc12
InChIInChI=1S/C25H24FN7O3/c1-13(34)33-10-8-14-11-20(36-3)18(12-19(14)33)30-25-31-22-15(7-9-28-22)23(32-25)29-17-6-4-5-16(26)21(17)24(35)27-2/h4-7,9,11-12H,8,10H2,1-3H3,(H,27,35)(H3,28,29,30,31,32)
InChIKeyPXRAZROELLTOIZ-UHFFFAOYSA-N
MW489.51 g/mol
LogP3.86
Rot. Bonds6

About 2-[[2-[(1-acetyl-5-methoxy-2,3-dihydroindol-6-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide

2-[[2-[(1-acetyl-5-methoxy-2,3-dihydroindol-6-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide (PubChem CID 59441814) has the molecular formula C25H24FN7O3 and a molecular weight of 489.51 g/mol. Its IUPAC name is 2-[[2-[(1-acetyl-5-methoxy-2,3-dihydroindol-6-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name2-[[2-[(1-acetyl-5-methoxy-2,3-dihydroindol-6-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide
PubChem CID59441814
Molecular FormulaC25H24FN7O3
Molecular Weight489.51 g/mol
Exact Mass489.19
IUPAC Name2-[[2-[(1-acetyl-5-methoxy-2,3-dihydroindol-6-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide
SMILESCNC(=O)c1c(F)cccc1Nc1nc(Nc2cc3c(cc2OC)CCN3C(C)=O)nc2[nH]ccc12
InChIInChI=1S/C25H24FN7O3/c1-13(34)33-10-8-14-11-20(36-3)18(12-19(14)33)30-25-31-22-15(7-9-28-22)23(32-25)29-17-6-4-5-16(26)21(17)24(35)27-2/h4-7,9,11-12H,8,10H2,1-3H3,(H,27,35)(H3,28,29,30,31,32)
InChIKeyPXRAZROELLTOIZ-UHFFFAOYSA-N
XLogP3.86
TPSA124.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.51
LogP ≤ 53.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[(1-acetyl-5-methoxy-2,3-dihydroindol-6-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(1-acetyl-5-methoxy-2,3-dihydroindol-6-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide?
The IUPAC name of 2-[[2-[(1-acetyl-5-methoxy-2,3-dihydroindol-6-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide (CID 59441814) is 2-[[2-[(1-acetyl-5-methoxy-2,3-dihydroindol-6-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide.
What is the SMILES notation for 2-[[2-[(1-acetyl-5-methoxy-2,3-dihydroindol-6-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide?
The canonical SMILES for 2-[[2-[(1-acetyl-5-methoxy-2,3-dihydroindol-6-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide is CNC(=O)c1c(F)cccc1Nc1nc(Nc2cc3c(cc2OC)CCN3C(C)=O)nc2[nH]ccc12.
What is the InChIKey of 2-[[2-[(1-acetyl-5-methoxy-2,3-dihydroindol-6-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide?
The InChIKey is PXRAZROELLTOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN7O3/c1-13(34)33-10-8-14-11-20(36-3)18(12-19(14)33)30-25-31-22-15(7-9-28-22)23(32-25)29-17-6-4-5-16(26)21(17)24(35)27-2/h4-7,9,11-12H,8,10H2,1-3H3,(H,27,35)(H3,28,29,30,31,32).
What are the key properties of 2-[[2-[(1-acetyl-5-methoxy-2,3-dihydroindol-6-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide?
2-[[2-[(1-acetyl-5-methoxy-2,3-dihydroindol-6-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide has a molecular weight of 489.51 g/mol, XLogP of 3.86, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(1-acetyl-5-methoxy-2,3-dihydroindol-6-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide is sourced from PubChem (CID 59441814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).