3-[1-[6-(2,3-difluoroanilino)-5-methylpyrimidin-4-yl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile

C28H26F2N10 — CID 58180988

About 3-[1-[6-(2,3-difluoroanilino)-5-methylpyrimidin-4-yl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile

3-[1-[6-(2,3-difluoroanilino)-5-methylpyrimidin-4-yl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile (PubChem CID 58180988) has the molecular formula C28H26F2N10 and a molecular weight of 540.58 g/mol. Its IUPAC name is 3-[1-[6-(2,3-difluoroanilino)-5-methylpyrimidin-4-yl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[1-[6-(2,3-difluoroanilino)-5-methylpyrimidin-4-yl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
• PubChem CID: 58180988
• Molecular Formula: C28H26F2N10
• Molecular Weight: 540.58 g/mol
• Exact Mass: 540.23
• IUPAC Name: 3-[1-[6-(2,3-difluoroanilino)-5-methylpyrimidin-4-yl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
• SMILES: Cc1c(Nc2cccc(F)c2F)ncnc1N1CCC(C(CC#N)n2cc(-c3ncnc4[nH]ccc34)cn2)CC1
• InChI: InChI=1S/C28H26F2N10/c1-17-26(38-22-4-2-3-21(29)24(22)30)34-16-36-28(17)39-11-7-18(8-12-39)23(5-9-31)40-14-19(13-37-40)25-20-6-10-32-27(20)35-15-33-25/h2-4,6,10,13-16,18,23H,5,7-8,11-12H2,1H3,(H,32,33,35)(H,34,36,38)
• InChIKey: OOPBFFHAKVUNNA-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 124.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.58
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[1-[6-(2,3-difluoroanilino)-5-methylpyrimidin-4-yl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?

The IUPAC name of 3-[1-[6-(2,3-difluoroanilino)-5-methylpyrimidin-4-yl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile (CID 58180988) is 3-[1-[6-(2,3-difluoroanilino)-5-methylpyrimidin-4-yl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile.

What is the SMILES notation for 3-[1-[6-(2,3-difluoroanilino)-5-methylpyrimidin-4-yl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?

The canonical SMILES for 3-[1-[6-(2,3-difluoroanilino)-5-methylpyrimidin-4-yl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile is Cc1c(Nc2cccc(F)c2F)ncnc1N1CCC(C(CC#N)n2cc(-c3ncnc4[nH]ccc34)cn2)CC1.

What is the InChIKey of 3-[1-[6-(2,3-difluoroanilino)-5-methylpyrimidin-4-yl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?

The InChIKey is OOPBFFHAKVUNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N10/c1-17-26(38-22-4-2-3-21(29)24(22)30)34-16-36-28(17)39-11-7-18(8-12-39)23(5-9-31)40-14-19(13-37-40)25-20-6-10-32-27(20)35-15-33-25/h2-4,6,10,13-16,18,23H,5,7-8,11-12H2,1H3,(H,32,33,35)(H,34,36,38).

What are the key properties of 3-[1-[6-(2,3-difluoroanilino)-5-methylpyrimidin-4-yl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?

3-[1-[6-(2,3-difluoroanilino)-5-methylpyrimidin-4-yl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile has a molecular weight of 540.58 g/mol, XLogP of 5.31, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[6-(2,3-difluoroanilino)-5-methylpyrimidin-4-yl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 58180988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).