2,2-bis[acetyl-[(2-methylpropan-2-yl)oxy]amino]-N,N-bis[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]acetamide

C48H53Cl4N17O9 — CID 87778699

IUPAC2,2-bis[acetyl-[(2-methylpropan-2-yl)oxy]amino]-N,N-bis[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]acetamide
SMILESCC(=O)N(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(OC(C)(C)C)C(C)=O
InChIInChI=1S/C48H53Cl4N17O9/c1-25(70)66(77-47(3,4)5)43(67(26(2)71)78-48(6,7)8)44(72)65(35-23-59-45(63-39(35)29-11-9-27(49)21-31(29)51)57-19-17-55-37-15-13-33(68(73)74)41(53)61-37)36-24-60-46(64-40(36)30-12-10-28(50)22-32(30)52)58-20-18-56-38-16-14-34(69(75)76)42(54)62-38/h9-16,21-24,43H,17-20H2,1-8H3,(H3,53,55,61)(H3,54,56,62)(H,57,59,63)(H,58,60,64)
InChIKeyFDJYWFKQJDCYPC-UHFFFAOYSA-N
MW1153.87 g/mol
LogP9.18
Rot. Bonds21

About 2,2-bis[acetyl-[(2-methylpropan-2-yl)oxy]amino]-N,N-bis[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]acetamide

2,2-bis[acetyl-[(2-methylpropan-2-yl)oxy]amino]-N,N-bis[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]acetamide (PubChem CID 87778699) has the molecular formula C48H53Cl4N17O9 and a molecular weight of 1153.87 g/mol. Its IUPAC name is 2,2-bis[acetyl-[(2-methylpropan-2-yl)oxy]amino]-N,N-bis[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]acetamide.

Molecular Properties

Compound Name2,2-bis[acetyl-[(2-methylpropan-2-yl)oxy]amino]-N,N-bis[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]acetamide
PubChem CID87778699
Molecular FormulaC48H53Cl4N17O9
Molecular Weight1153.87 g/mol
Exact Mass1151.30
IUPAC Name2,2-bis[acetyl-[(2-methylpropan-2-yl)oxy]amino]-N,N-bis[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]acetamide
SMILESCC(=O)N(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(OC(C)(C)C)C(C)=O
InChIInChI=1S/C48H53Cl4N17O9/c1-25(70)66(77-47(3,4)5)43(67(26(2)71)78-48(6,7)8)44(72)65(35-23-59-45(63-39(35)29-11-9-27(49)21-31(29)51)57-19-17-55-37-15-13-33(68(73)74)41(53)61-37)36-24-60-46(64-40(36)30-12-10-28(50)22-32(30)52)58-20-18-56-38-16-14-34(69(75)76)42(54)62-38/h9-16,21-24,43H,17-20H2,1-8H3,(H3,53,55,61)(H3,54,56,62)(H,57,59,63)(H,58,60,64)
InChIKeyFDJYWFKQJDCYPC-UHFFFAOYSA-N
XLogP9.18
TPSA343.17 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds21
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001153.87
LogP ≤ 59.18
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'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis[acetyl-[(2-methylpropan-2-yl)oxy]amino]-N,N-bis[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]acetamide?
The IUPAC name of 2,2-bis[acetyl-[(2-methylpropan-2-yl)oxy]amino]-N,N-bis[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]acetamide (CID 87778699) is 2,2-bis[acetyl-[(2-methylpropan-2-yl)oxy]amino]-N,N-bis[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]acetamide.
What is the SMILES notation for 2,2-bis[acetyl-[(2-methylpropan-2-yl)oxy]amino]-N,N-bis[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]acetamide?
The canonical SMILES for 2,2-bis[acetyl-[(2-methylpropan-2-yl)oxy]amino]-N,N-bis[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]acetamide is CC(=O)N(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(OC(C)(C)C)C(C)=O.
What is the InChIKey of 2,2-bis[acetyl-[(2-methylpropan-2-yl)oxy]amino]-N,N-bis[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]acetamide?
The InChIKey is FDJYWFKQJDCYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H53Cl4N17O9/c1-25(70)66(77-47(3,4)5)43(67(26(2)71)78-48(6,7)8)44(72)65(35-23-59-45(63-39(35)29-11-9-27(49)21-31(29)51)57-19-17-55-37-15-13-33(68(73)74)41(53)61-37)36-24-60-46(64-40(36)30-12-10-28(50)22-32(30)52)58-20-18-56-38-16-14-34(69(75)76)42(54)62-38/h9-16,21-24,43H,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 2,2-bis[acetyl-[(2-methylpropan-2-yl)oxy]amino]-N,N-bis[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]acetamide?
2,2-bis[acetyl-[(2-methylpropan-2-yl)oxy]amino]-N,N-bis[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]acetamide has a molecular weight of 1153.87 g/mol, XLogP of 9.18, 21 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[acetyl-[(2-methylpropan-2-yl)oxy]amino]-N,N-bis[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]acetamide is sourced from PubChem (CID 87778699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).