N-[3-fluoro-4-[4-[methyl(2-morpholin-4-ylethyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine

C29H41FN8O — CID 155512402

About N-[3-fluoro-4-[4-[methyl(2-morpholin-4-ylethyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine

N-[3-fluoro-4-[4-[methyl(2-morpholin-4-ylethyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine (PubChem CID 155512402) has the molecular formula C29H41FN8O and a molecular weight of 536.70 g/mol. Its IUPAC name is N-[3-fluoro-4-[4-[methyl(2-morpholin-4-ylethyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[4-[methyl(2-morpholin-4-ylethyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine
• PubChem CID: 155512402
• Molecular Formula: C29H41FN8O
• Molecular Weight: 536.70 g/mol
• Exact Mass: 536.34
• IUPAC Name: N-[3-fluoro-4-[4-[methyl(2-morpholin-4-ylethyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine
• SMILES: Cc1cnc(Nc2ccc(N3CCC(N(C)CCN4CCOCC4)CC3)c(F)c2)nc1-c1cnn(C(C)C)c1
• InChI: InChI=1S/C29H41FN8O/c1-21(2)38-20-23(19-32-38)28-22(3)18-31-29(34-28)33-24-5-6-27(26(30)17-24)37-9-7-25(8-10-37)35(4)11-12-36-13-15-39-16-14-36/h5-6,17-21,25H,7-16H2,1-4H3,(H,31,33,34)
• InChIKey: BDNBBVGPSVUBLD-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 74.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.70
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-fluoro-4-[4-[methyl(2-morpholin-4-ylethyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine (CID 155512402) is N-[3-fluoro-4-[4-[methyl(2-morpholin-4-ylethyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine.

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

The canonical SMILES for N-[3-fluoro-4-[4-[methyl(2-morpholin-4-ylethyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine is Cc1cnc(Nc2ccc(N3CCC(N(C)CCN4CCOCC4)CC3)c(F)c2)nc1-c1cnn(C(C)C)c1.

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

The InChIKey is BDNBBVGPSVUBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41FN8O/c1-21(2)38-20-23(19-32-38)28-22(3)18-31-29(34-28)33-24-5-6-27(26(30)17-24)37-9-7-25(8-10-37)35(4)11-12-36-13-15-39-16-14-36/h5-6,17-21,25H,7-16H2,1-4H3,(H,31,33,34).

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

N-[3-fluoro-4-[4-[methyl(2-morpholin-4-ylethyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine has a molecular weight of 536.70 g/mol, XLogP of 4.34, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-[4-[methyl(2-morpholin-4-ylethyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 155512402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).