tert-butyl N-[2-[bis[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]amino]-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxoethyl]-N-methylcarbamate

C48H53Cl4N17O9 — CID 87778706

IUPACtert-butyl N-[2-[bis[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]amino]-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxoethyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C(C(=O)N(c1cnc(NCCNc2ccc([N+](=O)[O-])c(N)n2)nc1-c1ccc(Cl)cc1Cl)c1cnc(NCCNc2ccc([N+](=O)[O-])c(N)n2)nc1-c1ccc(Cl)cc1Cl)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C48H53Cl4N17O9/c1-47(2,3)77-45(71)65(7)41(66(8)46(72)78-48(4,5)6)42(70)67(33-23-59-43(63-37(33)27-11-9-25(49)21-29(27)51)57-19-17-55-35-15-13-31(68(73)74)39(53)61-35)34-24-60-44(64-38(34)28-12-10-26(50)22-30(28)52)58-20-18-56-36-16-14-32(69(75)76)40(54)62-36/h9-16,21-24,41H,17-20H2,1-8H3,(H3,53,55,61)(H3,54,56,62)(H,57,59,63)(H,58,60,64)
InChIKeyNAUDWPQOGWDQSP-UHFFFAOYSA-N
MW1153.87 g/mol
LogP9.76
Rot. Bonds19

About tert-butyl N-[2-[bis[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]amino]-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxoethyl]-N-methylcarbamate

tert-butyl N-[2-[bis[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]amino]-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxoethyl]-N-methylcarbamate (PubChem CID 87778706) has the molecular formula C48H53Cl4N17O9 and a molecular weight of 1153.87 g/mol. Its IUPAC name is tert-butyl N-[2-[bis[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]amino]-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxoethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[bis[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]amino]-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxoethyl]-N-methylcarbamate
PubChem CID87778706
Molecular FormulaC48H53Cl4N17O9
Molecular Weight1153.87 g/mol
Exact Mass1151.30
IUPAC Nametert-butyl N-[2-[bis[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]amino]-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxoethyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C(C(=O)N(c1cnc(NCCNc2ccc([N+](=O)[O-])c(N)n2)nc1-c1ccc(Cl)cc1Cl)c1cnc(NCCNc2ccc([N+](=O)[O-])c(N)n2)nc1-c1ccc(Cl)cc1Cl)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C48H53Cl4N17O9/c1-47(2,3)77-45(71)65(7)41(66(8)46(72)78-48(4,5)6)42(70)67(33-23-59-43(63-37(33)27-11-9-25(49)21-29(27)51)57-19-17-55-35-15-13-31(68(73)74)39(53)61-35)34-24-60-44(64-38(34)28-12-10-26(50)22-30(28)52)58-20-18-56-36-16-14-32(69(75)76)40(54)62-36/h9-16,21-24,41H,17-20H2,1-8H3,(H3,53,55,61)(H3,54,56,62)(H,57,59,63)(H,58,60,64)
InChIKeyNAUDWPQOGWDQSP-UHFFFAOYSA-N
XLogP9.76
TPSA343.17 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds19
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001153.87
LogP ≤ 59.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[bis[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]amino]-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxoethyl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[bis[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]amino]-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxoethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[bis[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]amino]-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxoethyl]-N-methylcarbamate (CID 87778706) is tert-butyl N-[2-[bis[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]amino]-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxoethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[bis[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]amino]-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxoethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[bis[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]amino]-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxoethyl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C(C(=O)N(c1cnc(NCCNc2ccc([N+](=O)[O-])c(N)n2)nc1-c1ccc(Cl)cc1Cl)c1cnc(NCCNc2ccc([N+](=O)[O-])c(N)n2)nc1-c1ccc(Cl)cc1Cl)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[bis[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]amino]-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxoethyl]-N-methylcarbamate?
The InChIKey is NAUDWPQOGWDQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H53Cl4N17O9/c1-47(2,3)77-45(71)65(7)41(66(8)46(72)78-48(4,5)6)42(70)67(33-23-59-43(63-37(33)27-11-9-25(49)21-29(27)51)57-19-17-55-35-15-13-31(68(73)74)39(53)61-35)34-24-60-44(64-38(34)28-12-10-26(50)22-30(28)52)58-20-18-56-36-16-14-32(69(75)76)40(54)62-36/h9-16,21-24,41H,17-20H2,1-8H3,(H3,53,55,61)(H3,54,56,62)(H,57,59,63)(H,58,60,64).
What are the key properties of tert-butyl N-[2-[bis[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]amino]-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxoethyl]-N-methylcarbamate?
tert-butyl N-[2-[bis[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]amino]-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxoethyl]-N-methylcarbamate has a molecular weight of 1153.87 g/mol, XLogP of 9.76, 19 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[bis[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]amino]-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxoethyl]-N-methylcarbamate is sourced from PubChem (CID 87778706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).