tert-butyl 4-[4-[[4-(cyclopentylamino)-5-nitropyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate

C24H33N7O4 — CID 58786785

IUPACtert-butyl 4-[4-[[4-(cyclopentylamino)-5-nitropyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(Nc3ncc([N+](=O)[O-])c(NC4CCCC4)n3)cc2)CC1
InChIInChI=1S/C24H33N7O4/c1-24(2,3)35-23(32)30-14-12-29(13-15-30)19-10-8-18(9-11-19)27-22-25-16-20(31(33)34)21(28-22)26-17-6-4-5-7-17/h8-11,16-17H,4-7,12-15H2,1-3H3,(H2,25,26,27,28)
InChIKeyBIQRPUMMHJKVBI-UHFFFAOYSA-N
MW483.57 g/mol
LogP4.54
Rot. Bonds6

About tert-butyl 4-[4-[[4-(cyclopentylamino)-5-nitropyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[[4-(cyclopentylamino)-5-nitropyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate (PubChem CID 58786785) has the molecular formula C24H33N7O4 and a molecular weight of 483.57 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-(cyclopentylamino)-5-nitropyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[4-(cyclopentylamino)-5-nitropyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
PubChem CID58786785
Molecular FormulaC24H33N7O4
Molecular Weight483.57 g/mol
Exact Mass483.26
IUPAC Nametert-butyl 4-[4-[[4-(cyclopentylamino)-5-nitropyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(Nc3ncc([N+](=O)[O-])c(NC4CCCC4)n3)cc2)CC1
InChIInChI=1S/C24H33N7O4/c1-24(2,3)35-23(32)30-14-12-29(13-15-30)19-10-8-18(9-11-19)27-22-25-16-20(31(33)34)21(28-22)26-17-6-4-5-7-17/h8-11,16-17H,4-7,12-15H2,1-3H3,(H2,25,26,27,28)
InChIKeyBIQRPUMMHJKVBI-UHFFFAOYSA-N
XLogP4.54
TPSA125.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[4-(cyclopentylamino)-5-nitropyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[4-(cyclopentylamino)-5-nitropyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate (CID 58786785) is tert-butyl 4-[4-[[4-(cyclopentylamino)-5-nitropyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[4-(cyclopentylamino)-5-nitropyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[4-(cyclopentylamino)-5-nitropyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(Nc3ncc([N+](=O)[O-])c(NC4CCCC4)n3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[[4-(cyclopentylamino)-5-nitropyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate?
The InChIKey is BIQRPUMMHJKVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N7O4/c1-24(2,3)35-23(32)30-14-12-29(13-15-30)19-10-8-18(9-11-19)27-22-25-16-20(31(33)34)21(28-22)26-17-6-4-5-7-17/h8-11,16-17H,4-7,12-15H2,1-3H3,(H2,25,26,27,28).
What are the key properties of tert-butyl 4-[4-[[4-(cyclopentylamino)-5-nitropyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[[4-(cyclopentylamino)-5-nitropyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate has a molecular weight of 483.57 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[4-(cyclopentylamino)-5-nitropyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 58786785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).