N-[4-[4-[2-ethoxyethyl(methyl)amino]piperidin-1-yl]-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine

C27H38FN7O — CID 155531460

About N-[4-[4-[2-ethoxyethyl(methyl)amino]piperidin-1-yl]-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine

N-[4-[4-[2-ethoxyethyl(methyl)amino]piperidin-1-yl]-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine (PubChem CID 155531460) has the molecular formula C27H38FN7O and a molecular weight of 495.65 g/mol. Its IUPAC name is N-[4-[4-[2-ethoxyethyl(methyl)amino]piperidin-1-yl]-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[4-[4-[2-ethoxyethyl(methyl)amino]piperidin-1-yl]-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine
• PubChem CID: 155531460
• Molecular Formula: C27H38FN7O
• Molecular Weight: 495.65 g/mol
• Exact Mass: 495.31
• IUPAC Name: N-[4-[4-[2-ethoxyethyl(methyl)amino]piperidin-1-yl]-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine
• SMILES: CCOCCN(C)C1CCN(c2ccc(Nc3ncc(C)c(-c4cnn(C(C)C)c4)n3)cc2F)CC1
• InChI: InChI=1S/C27H38FN7O/c1-6-36-14-13-33(5)23-9-11-34(12-10-23)25-8-7-22(15-24(25)28)31-27-29-16-20(4)26(32-27)21-17-30-35(18-21)19(2)3/h7-8,15-19,23H,6,9-14H2,1-5H3,(H,29,31,32)
• InChIKey: JILHWDVSQBADIW-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 71.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.65
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-ethoxyethyl(methyl)amino]piperidin-1-yl]-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine?

The IUPAC name of N-[4-[4-[2-ethoxyethyl(methyl)amino]piperidin-1-yl]-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine (CID 155531460) is N-[4-[4-[2-ethoxyethyl(methyl)amino]piperidin-1-yl]-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine.

What is the SMILES notation for N-[4-[4-[2-ethoxyethyl(methyl)amino]piperidin-1-yl]-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine?

The canonical SMILES for N-[4-[4-[2-ethoxyethyl(methyl)amino]piperidin-1-yl]-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine is CCOCCN(C)C1CCN(c2ccc(Nc3ncc(C)c(-c4cnn(C(C)C)c4)n3)cc2F)CC1.

What is the InChIKey of N-[4-[4-[2-ethoxyethyl(methyl)amino]piperidin-1-yl]-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine?

The InChIKey is JILHWDVSQBADIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38FN7O/c1-6-36-14-13-33(5)23-9-11-34(12-10-23)25-8-7-22(15-24(25)28)31-27-29-16-20(4)26(32-27)21-17-30-35(18-21)19(2)3/h7-8,15-19,23H,6,9-14H2,1-5H3,(H,29,31,32).

What are the key properties of N-[4-[4-[2-ethoxyethyl(methyl)amino]piperidin-1-yl]-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine?

N-[4-[4-[2-ethoxyethyl(methyl)amino]piperidin-1-yl]-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine has a molecular weight of 495.65 g/mol, XLogP of 5.05, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[2-ethoxyethyl(methyl)amino]piperidin-1-yl]-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 155531460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).