6-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide

C33H34F3N7O — CID 121340017

About 6-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide

6-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide (PubChem CID 121340017) has the molecular formula C33H34F3N7O and a molecular weight of 601.68 g/mol. Its IUPAC name is 6-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide.

Molecular Properties

• Compound Name: 6-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
• PubChem CID: 121340017
• Molecular Formula: C33H34F3N7O
• Molecular Weight: 601.68 g/mol
• Exact Mass: 601.28
• IUPAC Name: 6-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
• SMILES: CC(C)n1cc(-c2ccc3c(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)cccc3c2)c2c(N)ncnc21
• InChI: InChI=1S/C33H34F3N7O/c1-20(2)43-18-27(29-30(37)38-19-39-31(29)43)22-8-10-25-21(15-22)5-4-6-26(25)32(44)40-24-9-7-23(28(16-24)33(34,35)36)17-42-13-11-41(3)12-14-42/h4-10,15-16,18-20H,11-14,17H2,1-3H3,(H,40,44)(H2,37,38,39)
• InChIKey: XFOFSULAMNDERO-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 92.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.68
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?

The IUPAC name of 6-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide (CID 121340017) is 6-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide.

What is the SMILES notation for 6-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?

The canonical SMILES for 6-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide is CC(C)n1cc(-c2ccc3c(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)cccc3c2)c2c(N)ncnc21.

What is the InChIKey of 6-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?

The InChIKey is XFOFSULAMNDERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N7O/c1-20(2)43-18-27(29-30(37)38-19-39-31(29)43)22-8-10-25-21(15-22)5-4-6-26(25)32(44)40-24-9-7-23(28(16-24)33(34,35)36)17-42-13-11-41(3)12-14-42/h4-10,15-16,18-20H,11-14,17H2,1-3H3,(H,40,44)(H2,37,38,39).

What are the key properties of 6-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?

6-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide has a molecular weight of 601.68 g/mol, XLogP of 6.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide is sourced from PubChem (CID 121340017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).