N-tert-butyl-4-[4-[4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxamide

C28H37FN8O — CID 69277668

About N-tert-butyl-4-[4-[4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxamide

N-tert-butyl-4-[4-[4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 69277668) has the molecular formula C28H37FN8O and a molecular weight of 520.66 g/mol. Its IUPAC name is N-tert-butyl-4-[4-[4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

• Compound Name: N-tert-butyl-4-[4-[4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxamide
• PubChem CID: 69277668
• Molecular Formula: C28H37FN8O
• Molecular Weight: 520.66 g/mol
• Exact Mass: 520.31
• IUPAC Name: N-tert-butyl-4-[4-[4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxamide
• SMILES: CN1CCN(Cc2cc(Nc3ncnc4[nH]c(C5=CCN(C(=O)NC(C)(C)C)CC5)cc34)ccc2F)CC1
• InChI: InChI=1S/C28H37FN8O/c1-28(2,3)34-27(38)37-9-7-19(8-10-37)24-16-22-25(30-18-31-26(22)33-24)32-21-5-6-23(29)20(15-21)17-36-13-11-35(4)12-14-36/h5-7,15-16,18H,8-14,17H2,1-4H3,(H,34,38)(H2,30,31,32,33)
• InChIKey: SLLRDQRQJGMPBP-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 92.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.66
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[4-[4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxamide?

The IUPAC name of N-tert-butyl-4-[4-[4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxamide (CID 69277668) is N-tert-butyl-4-[4-[4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxamide.

What is the SMILES notation for N-tert-butyl-4-[4-[4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxamide?

The canonical SMILES for N-tert-butyl-4-[4-[4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxamide is CN1CCN(Cc2cc(Nc3ncnc4[nH]c(C5=CCN(C(=O)NC(C)(C)C)CC5)cc34)ccc2F)CC1.

What is the InChIKey of N-tert-butyl-4-[4-[4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxamide?

The InChIKey is SLLRDQRQJGMPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37FN8O/c1-28(2,3)34-27(38)37-9-7-19(8-10-37)24-16-22-25(30-18-31-26(22)33-24)32-21-5-6-23(29)20(15-21)17-36-13-11-35(4)12-14-36/h5-7,15-16,18H,8-14,17H2,1-4H3,(H,34,38)(H2,30,31,32,33).

What are the key properties of N-tert-butyl-4-[4-[4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxamide?

N-tert-butyl-4-[4-[4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 520.66 g/mol, XLogP of 4.19, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-4-[4-[4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 69277668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).