benzyl 4-[[[2-amino-6-[[6-[[1-[(4-fluorophenyl)methoxycarbonyl]piperidin-4-yl]methylamino]-5-methylpyrimidin-4-yl]methyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate

C38H46FN9O4 — CID 142165459

About benzyl 4-[[[2-amino-6-[[6-[[1-[(4-fluorophenyl)methoxycarbonyl]piperidin-4-yl]methylamino]-5-methylpyrimidin-4-yl]methyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate

benzyl 4-[[[2-amino-6-[[6-[[1-[(4-fluorophenyl)methoxycarbonyl]piperidin-4-yl]methylamino]-5-methylpyrimidin-4-yl]methyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate (PubChem CID 142165459) has the molecular formula C38H46FN9O4 and a molecular weight of 711.84 g/mol. Its IUPAC name is benzyl 4-[[[2-amino-6-[[6-[[1-[(4-fluorophenyl)methoxycarbonyl]piperidin-4-yl]methylamino]-5-methylpyrimidin-4-yl]methyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[[[2-amino-6-[[6-[[1-[(4-fluorophenyl)methoxycarbonyl]piperidin-4-yl]methylamino]-5-methylpyrimidin-4-yl]methyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
• PubChem CID: 142165459
• Molecular Formula: C38H46FN9O4
• Molecular Weight: 711.84 g/mol
• Exact Mass: 711.37
• IUPAC Name: benzyl 4-[[[2-amino-6-[[6-[[1-[(4-fluorophenyl)methoxycarbonyl]piperidin-4-yl]methylamino]-5-methylpyrimidin-4-yl]methyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
• SMILES: Cc1c(Cc2cc(NCC3CCN(C(=O)OCc4ccccc4)CC3)nc(N)n2)ncnc1NCC1CCN(C(=O)OCc2ccc(F)cc2)CC1
• InChI: InChI=1S/C38H46FN9O4/c1-26-33(43-25-44-35(26)42-22-28-13-17-48(18-14-28)38(50)52-24-30-7-9-31(39)10-8-30)19-32-20-34(46-36(40)45-32)41-21-27-11-15-47(16-12-27)37(49)51-23-29-5-3-2-4-6-29/h2-10,20,25,27-28H,11-19,21-24H2,1H3,(H,42,43,44)(H3,40,41,45,46)
• InChIKey: AFXJSRJMAKMOHD-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 160.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	711.84
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[[2-amino-6-[[6-[[1-[(4-fluorophenyl)methoxycarbonyl]piperidin-4-yl]methylamino]-5-methylpyrimidin-4-yl]methyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?

The IUPAC name of benzyl 4-[[[2-amino-6-[[6-[[1-[(4-fluorophenyl)methoxycarbonyl]piperidin-4-yl]methylamino]-5-methylpyrimidin-4-yl]methyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate (CID 142165459) is benzyl 4-[[[2-amino-6-[[6-[[1-[(4-fluorophenyl)methoxycarbonyl]piperidin-4-yl]methylamino]-5-methylpyrimidin-4-yl]methyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate.

What is the SMILES notation for benzyl 4-[[[2-amino-6-[[6-[[1-[(4-fluorophenyl)methoxycarbonyl]piperidin-4-yl]methylamino]-5-methylpyrimidin-4-yl]methyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?

The canonical SMILES for benzyl 4-[[[2-amino-6-[[6-[[1-[(4-fluorophenyl)methoxycarbonyl]piperidin-4-yl]methylamino]-5-methylpyrimidin-4-yl]methyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate is Cc1c(Cc2cc(NCC3CCN(C(=O)OCc4ccccc4)CC3)nc(N)n2)ncnc1NCC1CCN(C(=O)OCc2ccc(F)cc2)CC1.

What is the InChIKey of benzyl 4-[[[2-amino-6-[[6-[[1-[(4-fluorophenyl)methoxycarbonyl]piperidin-4-yl]methylamino]-5-methylpyrimidin-4-yl]methyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?

The InChIKey is AFXJSRJMAKMOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46FN9O4/c1-26-33(43-25-44-35(26)42-22-28-13-17-48(18-14-28)38(50)52-24-30-7-9-31(39)10-8-30)19-32-20-34(46-36(40)45-32)41-21-27-11-15-47(16-12-27)37(49)51-23-29-5-3-2-4-6-29/h2-10,20,25,27-28H,11-19,21-24H2,1H3,(H,42,43,44)(H3,40,41,45,46).

What are the key properties of benzyl 4-[[[2-amino-6-[[6-[[1-[(4-fluorophenyl)methoxycarbonyl]piperidin-4-yl]methylamino]-5-methylpyrimidin-4-yl]methyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?

benzyl 4-[[[2-amino-6-[[6-[[1-[(4-fluorophenyl)methoxycarbonyl]piperidin-4-yl]methylamino]-5-methylpyrimidin-4-yl]methyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 711.84 g/mol, XLogP of 5.81, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[[[2-amino-6-[[6-[[1-[(4-fluorophenyl)methoxycarbonyl]piperidin-4-yl]methylamino]-5-methylpyrimidin-4-yl]methyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 142165459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).