tert-butyl N-[[3-[3-[[[4-[[4-(4-acetylpiperazin-1-yl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-2-methylphenyl]phenyl]methyl]carbamate

C37H50N8O5 — CID 59868043

IUPACtert-butyl N-[[3-[3-[[[4-[[4-(4-acetylpiperazin-1-yl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-2-methylphenyl]phenyl]methyl]carbamate
SMILESCC(=O)N1CCN(C2CCC(CNc3nc(NCc4cccc(-c5cccc(CNC(=O)OC(C)(C)C)c5)c4C)ncc3[N+](=O)[O-])CC2)CC1
InChIInChI=1S/C37H50N8O5/c1-25-30(10-7-11-32(25)29-9-6-8-28(20-29)22-41-36(47)50-37(3,4)5)23-39-35-40-24-33(45(48)49)34(42-35)38-21-27-12-14-31(15-13-27)44-18-16-43(17-19-44)26(2)46/h6-11,20,24,27,31H,12-19,21-23H2,1-5H3,(H,41,47)(H2,38,39,40,42)
InChIKeyLFHWMNHOXOTJSL-UHFFFAOYSA-N
MW686.86 g/mol
LogP6.13
Rot. Bonds11

About tert-butyl N-[[3-[3-[[[4-[[4-(4-acetylpiperazin-1-yl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-2-methylphenyl]phenyl]methyl]carbamate

tert-butyl N-[[3-[3-[[[4-[[4-(4-acetylpiperazin-1-yl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-2-methylphenyl]phenyl]methyl]carbamate (PubChem CID 59868043) has the molecular formula C37H50N8O5 and a molecular weight of 686.86 g/mol. Its IUPAC name is tert-butyl N-[[3-[3-[[[4-[[4-(4-acetylpiperazin-1-yl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-2-methylphenyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[3-[[[4-[[4-(4-acetylpiperazin-1-yl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-2-methylphenyl]phenyl]methyl]carbamate
PubChem CID59868043
Molecular FormulaC37H50N8O5
Molecular Weight686.86 g/mol
Exact Mass686.39
IUPAC Nametert-butyl N-[[3-[3-[[[4-[[4-(4-acetylpiperazin-1-yl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-2-methylphenyl]phenyl]methyl]carbamate
SMILESCC(=O)N1CCN(C2CCC(CNc3nc(NCc4cccc(-c5cccc(CNC(=O)OC(C)(C)C)c5)c4C)ncc3[N+](=O)[O-])CC2)CC1
InChIInChI=1S/C37H50N8O5/c1-25-30(10-7-11-32(25)29-9-6-8-28(20-29)22-41-36(47)50-37(3,4)5)23-39-35-40-24-33(45(48)49)34(42-35)38-21-27-12-14-31(15-13-27)44-18-16-43(17-19-44)26(2)46/h6-11,20,24,27,31H,12-19,21-23H2,1-5H3,(H,41,47)(H2,38,39,40,42)
InChIKeyLFHWMNHOXOTJSL-UHFFFAOYSA-N
XLogP6.13
TPSA154.86 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.86
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[[3-[3-[[[4-[[4-(4-acetylpiperazin-1-yl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-2-methylphenyl]phenyl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[3-[[[4-[[4-(4-acetylpiperazin-1-yl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-2-methylphenyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[3-[[[4-[[4-(4-acetylpiperazin-1-yl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-2-methylphenyl]phenyl]methyl]carbamate (CID 59868043) is tert-butyl N-[[3-[3-[[[4-[[4-(4-acetylpiperazin-1-yl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-2-methylphenyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[3-[[[4-[[4-(4-acetylpiperazin-1-yl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-2-methylphenyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[3-[[[4-[[4-(4-acetylpiperazin-1-yl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-2-methylphenyl]phenyl]methyl]carbamate is CC(=O)N1CCN(C2CCC(CNc3nc(NCc4cccc(-c5cccc(CNC(=O)OC(C)(C)C)c5)c4C)ncc3[N+](=O)[O-])CC2)CC1.
What is the InChIKey of tert-butyl N-[[3-[3-[[[4-[[4-(4-acetylpiperazin-1-yl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-2-methylphenyl]phenyl]methyl]carbamate?
The InChIKey is LFHWMNHOXOTJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50N8O5/c1-25-30(10-7-11-32(25)29-9-6-8-28(20-29)22-41-36(47)50-37(3,4)5)23-39-35-40-24-33(45(48)49)34(42-35)38-21-27-12-14-31(15-13-27)44-18-16-43(17-19-44)26(2)46/h6-11,20,24,27,31H,12-19,21-23H2,1-5H3,(H,41,47)(H2,38,39,40,42).
What are the key properties of tert-butyl N-[[3-[3-[[[4-[[4-(4-acetylpiperazin-1-yl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-2-methylphenyl]phenyl]methyl]carbamate?
tert-butyl N-[[3-[3-[[[4-[[4-(4-acetylpiperazin-1-yl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-2-methylphenyl]phenyl]methyl]carbamate has a molecular weight of 686.86 g/mol, XLogP of 6.13, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[3-[[[4-[[4-(4-acetylpiperazin-1-yl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-2-methylphenyl]phenyl]methyl]carbamate is sourced from PubChem (CID 59868043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).