N-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-(2-oxopropyl)piperazin-1-yl]pyrimidin-2-yl]methyl]phenyl]formamide

C23H28N8O2 — CID 143622068

About N-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-(2-oxopropyl)piperazin-1-yl]pyrimidin-2-yl]methyl]phenyl]formamide

N-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-(2-oxopropyl)piperazin-1-yl]pyrimidin-2-yl]methyl]phenyl]formamide (PubChem CID 143622068) has the molecular formula C23H28N8O2 and a molecular weight of 448.53 g/mol. Its IUPAC name is N-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-(2-oxopropyl)piperazin-1-yl]pyrimidin-2-yl]methyl]phenyl]formamide.

Molecular Properties

• Compound Name: N-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-(2-oxopropyl)piperazin-1-yl]pyrimidin-2-yl]methyl]phenyl]formamide
• PubChem CID: 143622068
• Molecular Formula: C23H28N8O2
• Molecular Weight: 448.53 g/mol
• Exact Mass: 448.23
• IUPAC Name: N-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-(2-oxopropyl)piperazin-1-yl]pyrimidin-2-yl]methyl]phenyl]formamide
• SMILES: CC(=O)CN1CCN(c2cc(Nc3cc(C)[nH]n3)nc(Cc3ccc(NC=O)cc3)n2)CC1
• InChI: InChI=1S/C23H28N8O2/c1-16-11-22(29-28-16)26-21-13-23(31-9-7-30(8-10-31)14-17(2)33)27-20(25-21)12-18-3-5-19(6-4-18)24-15-32/h3-6,11,13,15H,7-10,12,14H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
• InChIKey: UIHVTLRBNVBUQN-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 119.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.53
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-(2-oxopropyl)piperazin-1-yl]pyrimidin-2-yl]methyl]phenyl]formamide?

The IUPAC name of N-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-(2-oxopropyl)piperazin-1-yl]pyrimidin-2-yl]methyl]phenyl]formamide (CID 143622068) is N-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-(2-oxopropyl)piperazin-1-yl]pyrimidin-2-yl]methyl]phenyl]formamide.

What is the SMILES notation for N-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-(2-oxopropyl)piperazin-1-yl]pyrimidin-2-yl]methyl]phenyl]formamide?

The canonical SMILES for N-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-(2-oxopropyl)piperazin-1-yl]pyrimidin-2-yl]methyl]phenyl]formamide is CC(=O)CN1CCN(c2cc(Nc3cc(C)[nH]n3)nc(Cc3ccc(NC=O)cc3)n2)CC1.

What is the InChIKey of N-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-(2-oxopropyl)piperazin-1-yl]pyrimidin-2-yl]methyl]phenyl]formamide?

The InChIKey is UIHVTLRBNVBUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8O2/c1-16-11-22(29-28-16)26-21-13-23(31-9-7-30(8-10-31)14-17(2)33)27-20(25-21)12-18-3-5-19(6-4-18)24-15-32/h3-6,11,13,15H,7-10,12,14H2,1-2H3,(H,24,32)(H2,25,26,27,28,29).

What are the key properties of N-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-(2-oxopropyl)piperazin-1-yl]pyrimidin-2-yl]methyl]phenyl]formamide?

N-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-(2-oxopropyl)piperazin-1-yl]pyrimidin-2-yl]methyl]phenyl]formamide has a molecular weight of 448.53 g/mol, XLogP of 2.12, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-(2-oxopropyl)piperazin-1-yl]pyrimidin-2-yl]methyl]phenyl]formamide is sourced from PubChem (CID 143622068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).