tert-butyl 4-[[2,3-dihydro-1H-indene-5-carbonyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate

C33H41N5O3 — CID 58702209

About tert-butyl 4-[[2,3-dihydro-1H-indene-5-carbonyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[2,3-dihydro-1H-indene-5-carbonyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate (PubChem CID 58702209) has the molecular formula C33H41N5O3 and a molecular weight of 555.72 g/mol. Its IUPAC name is tert-butyl 4-[[2,3-dihydro-1H-indene-5-carbonyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[2,3-dihydro-1H-indene-5-carbonyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
• PubChem CID: 58702209
• Molecular Formula: C33H41N5O3
• Molecular Weight: 555.72 g/mol
• Exact Mass: 555.32
• IUPAC Name: tert-butyl 4-[[2,3-dihydro-1H-indene-5-carbonyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
• SMILES: C[C@H](Nc1nccc(N(CC2CCN(C(=O)OC(C)(C)C)CC2)C(=O)c2ccc3c(c2)CCC3)n1)c1ccccc1
• InChI: InChI=1S/C33H41N5O3/c1-23(25-9-6-5-7-10-25)35-31-34-18-15-29(36-31)38(30(39)28-14-13-26-11-8-12-27(26)21-28)22-24-16-19-37(20-17-24)32(40)41-33(2,3)4/h5-7,9-10,13-15,18,21,23-24H,8,11-12,16-17,19-20,22H2,1-4H3,(H,34,35,36)/t23-/m0/s1
• InChIKey: OJVYJYMRMYWMJJ-QHCPKHFHSA-N
• XLogP: 6.43
• TPSA: 87.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.72
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2,3-dihydro-1H-indene-5-carbonyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[2,3-dihydro-1H-indene-5-carbonyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate (CID 58702209) is tert-butyl 4-[[2,3-dihydro-1H-indene-5-carbonyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[2,3-dihydro-1H-indene-5-carbonyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[2,3-dihydro-1H-indene-5-carbonyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate is C[C@H](Nc1nccc(N(CC2CCN(C(=O)OC(C)(C)C)CC2)C(=O)c2ccc3c(c2)CCC3)n1)c1ccccc1.

What is the InChIKey of tert-butyl 4-[[2,3-dihydro-1H-indene-5-carbonyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?

The InChIKey is OJVYJYMRMYWMJJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C33H41N5O3/c1-23(25-9-6-5-7-10-25)35-31-34-18-15-29(36-31)38(30(39)28-14-13-26-11-8-12-27(26)21-28)22-24-16-19-37(20-17-24)32(40)41-33(2,3)4/h5-7,9-10,13-15,18,21,23-24H,8,11-12,16-17,19-20,22H2,1-4H3,(H,34,35,36)/t23-/m0/s1.

What are the key properties of tert-butyl 4-[[2,3-dihydro-1H-indene-5-carbonyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?

tert-butyl 4-[[2,3-dihydro-1H-indene-5-carbonyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 555.72 g/mol, XLogP of 6.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[2,3-dihydro-1H-indene-5-carbonyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 58702209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).