3-fluoro-4-[[5-fluoro-7-[1-(5-propan-2-yloxypyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N-(3-hydroxypropyl)-N-methylbenzamide

C30H35F2N7O3 — CID 58057742

About 3-fluoro-4-[[5-fluoro-7-[1-(5-propan-2-yloxypyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N-(3-hydroxypropyl)-N-methylbenzamide

3-fluoro-4-[[5-fluoro-7-[1-(5-propan-2-yloxypyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N-(3-hydroxypropyl)-N-methylbenzamide (PubChem CID 58057742) has the molecular formula C30H35F2N7O3 and a molecular weight of 579.65 g/mol. Its IUPAC name is 3-fluoro-4-[[5-fluoro-7-[1-(5-propan-2-yloxypyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N-(3-hydroxypropyl)-N-methylbenzamide.

Molecular Properties

• Compound Name: 3-fluoro-4-[[5-fluoro-7-[1-(5-propan-2-yloxypyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N-(3-hydroxypropyl)-N-methylbenzamide
• PubChem CID: 58057742
• Molecular Formula: C30H35F2N7O3
• Molecular Weight: 579.65 g/mol
• Exact Mass: 579.28
• IUPAC Name: 3-fluoro-4-[[5-fluoro-7-[1-(5-propan-2-yloxypyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N-(3-hydroxypropyl)-N-methylbenzamide
• SMILES: CC(C)Oc1cnc(N2CCC(n3cc(F)c4c(Cc5ccc(C(=O)N(C)CCCO)cc5F)ncnc43)CC2)nc1
• InChI: InChI=1S/C30H35F2N7O3/c1-19(2)42-23-15-33-30(34-16-23)38-10-7-22(8-11-38)39-17-25(32)27-26(35-18-36-28(27)39)14-20-5-6-21(13-24(20)31)29(41)37(3)9-4-12-40/h5-6,13,15-19,22,40H,4,7-12,14H2,1-3H3
• InChIKey: LZJKDXJOYJFAJQ-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 109.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.65
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[5-fluoro-7-[1-(5-propan-2-yloxypyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N-(3-hydroxypropyl)-N-methylbenzamide?

The IUPAC name of 3-fluoro-4-[[5-fluoro-7-[1-(5-propan-2-yloxypyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N-(3-hydroxypropyl)-N-methylbenzamide (CID 58057742) is 3-fluoro-4-[[5-fluoro-7-[1-(5-propan-2-yloxypyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N-(3-hydroxypropyl)-N-methylbenzamide.

What is the SMILES notation for 3-fluoro-4-[[5-fluoro-7-[1-(5-propan-2-yloxypyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N-(3-hydroxypropyl)-N-methylbenzamide?

The canonical SMILES for 3-fluoro-4-[[5-fluoro-7-[1-(5-propan-2-yloxypyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N-(3-hydroxypropyl)-N-methylbenzamide is CC(C)Oc1cnc(N2CCC(n3cc(F)c4c(Cc5ccc(C(=O)N(C)CCCO)cc5F)ncnc43)CC2)nc1.

What is the InChIKey of 3-fluoro-4-[[5-fluoro-7-[1-(5-propan-2-yloxypyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N-(3-hydroxypropyl)-N-methylbenzamide?

The InChIKey is LZJKDXJOYJFAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F2N7O3/c1-19(2)42-23-15-33-30(34-16-23)38-10-7-22(8-11-38)39-17-25(32)27-26(35-18-36-28(27)39)14-20-5-6-21(13-24(20)31)29(41)37(3)9-4-12-40/h5-6,13,15-19,22,40H,4,7-12,14H2,1-3H3.

What are the key properties of 3-fluoro-4-[[5-fluoro-7-[1-(5-propan-2-yloxypyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N-(3-hydroxypropyl)-N-methylbenzamide?

3-fluoro-4-[[5-fluoro-7-[1-(5-propan-2-yloxypyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N-(3-hydroxypropyl)-N-methylbenzamide has a molecular weight of 579.65 g/mol, XLogP of 4.17, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-4-[[5-fluoro-7-[1-(5-propan-2-yloxypyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N-(3-hydroxypropyl)-N-methylbenzamide is sourced from PubChem (CID 58057742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).