tert-butyl 4-[4-[[1-(3-chloro-2-fluorobenzoyl)piperidin-4-yl]methyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazine-1-carboxylate

C30H38ClFN8O3 — CID 110096641

About tert-butyl 4-[4-[[1-(3-chloro-2-fluorobenzoyl)piperidin-4-yl]methyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazine-1-carboxylate

tert-butyl 4-[4-[[1-(3-chloro-2-fluorobenzoyl)piperidin-4-yl]methyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 110096641) has the molecular formula C30H38ClFN8O3 and a molecular weight of 613.14 g/mol. Its IUPAC name is tert-butyl 4-[4-[[1-(3-chloro-2-fluorobenzoyl)piperidin-4-yl]methyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[1-(3-chloro-2-fluorobenzoyl)piperidin-4-yl]methyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazine-1-carboxylate
• PubChem CID: 110096641
• Molecular Formula: C30H38ClFN8O3
• Molecular Weight: 613.14 g/mol
• Exact Mass: 612.27
• IUPAC Name: tert-butyl 4-[4-[[1-(3-chloro-2-fluorobenzoyl)piperidin-4-yl]methyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazine-1-carboxylate
• SMILES: Cc1cc(Nc2cc(CC3CCN(C(=O)c4cccc(Cl)c4F)CC3)nc(N3CCN(C(=O)OC(C)(C)C)CC3)n2)n[nH]1
• InChI: InChI=1S/C30H38ClFN8O3/c1-19-16-25(37-36-19)34-24-18-21(33-28(35-24)39-12-14-40(15-13-39)29(42)43-30(2,3)4)17-20-8-10-38(11-9-20)27(41)22-6-5-7-23(31)26(22)32/h5-7,16,18,20H,8-15,17H2,1-4H3,(H2,33,34,35,36,37)
• InChIKey: SEFVUKXVDXRHIE-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 119.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.14
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[1-(3-chloro-2-fluorobenzoyl)piperidin-4-yl]methyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[[1-(3-chloro-2-fluorobenzoyl)piperidin-4-yl]methyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazine-1-carboxylate (CID 110096641) is tert-butyl 4-[4-[[1-(3-chloro-2-fluorobenzoyl)piperidin-4-yl]methyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[[1-(3-chloro-2-fluorobenzoyl)piperidin-4-yl]methyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[[1-(3-chloro-2-fluorobenzoyl)piperidin-4-yl]methyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazine-1-carboxylate is Cc1cc(Nc2cc(CC3CCN(C(=O)c4cccc(Cl)c4F)CC3)nc(N3CCN(C(=O)OC(C)(C)C)CC3)n2)n[nH]1.

What is the InChIKey of tert-butyl 4-[4-[[1-(3-chloro-2-fluorobenzoyl)piperidin-4-yl]methyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazine-1-carboxylate?

The InChIKey is SEFVUKXVDXRHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClFN8O3/c1-19-16-25(37-36-19)34-24-18-21(33-28(35-24)39-12-14-40(15-13-39)29(42)43-30(2,3)4)17-20-8-10-38(11-9-20)27(41)22-6-5-7-23(31)26(22)32/h5-7,16,18,20H,8-15,17H2,1-4H3,(H2,33,34,35,36,37).

What are the key properties of tert-butyl 4-[4-[[1-(3-chloro-2-fluorobenzoyl)piperidin-4-yl]methyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazine-1-carboxylate?

tert-butyl 4-[4-[[1-(3-chloro-2-fluorobenzoyl)piperidin-4-yl]methyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 613.14 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[1-(3-chloro-2-fluorobenzoyl)piperidin-4-yl]methyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 110096641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).