tert-butyl 4-[[[2-(cyclohexylamino)pyrimidin-4-yl]-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]methyl]piperidine-1-carboxylate;formaldehyde

C32H45N5O5 — CID 143029243

About tert-butyl 4-[[[2-(cyclohexylamino)pyrimidin-4-yl]-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]methyl]piperidine-1-carboxylate;formaldehyde

tert-butyl 4-[[[2-(cyclohexylamino)pyrimidin-4-yl]-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]methyl]piperidine-1-carboxylate;formaldehyde (PubChem CID 143029243) has the molecular formula C32H45N5O5 and a molecular weight of 579.74 g/mol. Its IUPAC name is tert-butyl 4-[[[2-(cyclohexylamino)pyrimidin-4-yl]-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]methyl]piperidine-1-carboxylate;formaldehyde.

Molecular Properties

• Compound Name: tert-butyl 4-[[[2-(cyclohexylamino)pyrimidin-4-yl]-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]methyl]piperidine-1-carboxylate;formaldehyde
• PubChem CID: 143029243
• Molecular Formula: C32H45N5O5
• Molecular Weight: 579.74 g/mol
• Exact Mass: 579.34
• IUPAC Name: tert-butyl 4-[[[2-(cyclohexylamino)pyrimidin-4-yl]-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]methyl]piperidine-1-carboxylate;formaldehyde
• SMILES: C=O.CC(C)(C)OC(=O)N1CCC(CN(C(=O)Cc2ccc3c(c2)CCO3)c2ccnc(NC3CCCCC3)n2)CC1
• InChI: InChI=1S/C31H43N5O4.CH2O/c1-31(2,3)40-30(38)35-16-12-22(13-17-35)21-36(28(37)20-23-9-10-26-24(19-23)14-18-39-26)27-11-15-32-29(34-27)33-25-7-5-4-6-8-25;1-2/h9-11,15,19,22,25H,4-8,12-14,16-18,20-21H2,1-3H3,(H,32,33,34);1H2
• InChIKey: YSNGOUSHWLXDQE-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 113.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.74
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[2-(cyclohexylamino)pyrimidin-4-yl]-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]methyl]piperidine-1-carboxylate;formaldehyde?

The IUPAC name of tert-butyl 4-[[[2-(cyclohexylamino)pyrimidin-4-yl]-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]methyl]piperidine-1-carboxylate;formaldehyde (CID 143029243) is tert-butyl 4-[[[2-(cyclohexylamino)pyrimidin-4-yl]-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]methyl]piperidine-1-carboxylate;formaldehyde.

What is the SMILES notation for tert-butyl 4-[[[2-(cyclohexylamino)pyrimidin-4-yl]-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]methyl]piperidine-1-carboxylate;formaldehyde?

The canonical SMILES for tert-butyl 4-[[[2-(cyclohexylamino)pyrimidin-4-yl]-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]methyl]piperidine-1-carboxylate;formaldehyde is C=O.CC(C)(C)OC(=O)N1CCC(CN(C(=O)Cc2ccc3c(c2)CCO3)c2ccnc(NC3CCCCC3)n2)CC1.

What is the InChIKey of tert-butyl 4-[[[2-(cyclohexylamino)pyrimidin-4-yl]-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]methyl]piperidine-1-carboxylate;formaldehyde?

The InChIKey is YSNGOUSHWLXDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N5O4.CH2O/c1-31(2,3)40-30(38)35-16-12-22(13-17-35)21-36(28(37)20-23-9-10-26-24(19-23)14-18-39-26)27-11-15-32-29(34-27)33-25-7-5-4-6-8-25;1-2/h9-11,15,19,22,25H,4-8,12-14,16-18,20-21H2,1-3H3,(H,32,33,34);1H2.

What are the key properties of tert-butyl 4-[[[2-(cyclohexylamino)pyrimidin-4-yl]-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]methyl]piperidine-1-carboxylate;formaldehyde?

tert-butyl 4-[[[2-(cyclohexylamino)pyrimidin-4-yl]-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]methyl]piperidine-1-carboxylate;formaldehyde has a molecular weight of 579.74 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[[2-(cyclohexylamino)pyrimidin-4-yl]-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]methyl]piperidine-1-carboxylate;formaldehyde is sourced from PubChem (CID 143029243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).