6-N-[2-[[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethyl-[4-(2,4-dichlorophenyl)-5-(1-pyrrolidin-1-ylethylideneamino)pyrimidin-2-yl]amino]-[4-(2,4-dichlorophenyl)-5-(1-pyrrolidin-1-ylethylideneamino)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine

C46H48Cl4N18O4 — CID 87779054

IUPAC6-N-[2-[[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethyl-[4-(2,4-dichlorophenyl)-5-(1-pyrrolidin-1-ylethylideneamino)pyrimidin-2-yl]amino]-[4-(2,4-dichlorophenyl)-5-(1-pyrrolidin-1-ylethylideneamino)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
SMILESC/C(=N\c1cnc(N(CCNc2ccc([N+](=O)[O-])c(N)n2)N(CCNc2ccc([N+](=O)[O-])c(N)n2)c2ncc(/N=C(\C)N3CCCC3)c(-c3ccc(Cl)cc3Cl)n2)nc1-c1ccc(Cl)cc1Cl)N1CCCC1
InChIInChI=1S/C46H48Cl4N18O4/c1-27(63-17-3-4-18-63)57-35-25-55-45(61-41(35)31-9-7-29(47)23-33(31)49)65(21-15-53-39-13-11-37(67(69)70)43(51)59-39)66(22-16-54-40-14-12-38(68(71)72)44(52)60-40)46-56-26-36(58-28(2)64-19-5-6-20-64)42(62-46)32-10-8-30(48)24-34(32)50/h7-14,23-26H,3-6,15-22H2,1-2H3,(H3,51,53,59)(H3,52,54,60)/b57-27+,58-28+
InChIKeyBGUKJLIYCLTHNM-CNKBESIQSA-N
MW1058.82 g/mol
LogP9.73
Rot. Bonds17

About 6-N-[2-[[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethyl-[4-(2,4-dichlorophenyl)-5-(1-pyrrolidin-1-ylethylideneamino)pyrimidin-2-yl]amino]-[4-(2,4-dichlorophenyl)-5-(1-pyrrolidin-1-ylethylideneamino)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine

6-N-[2-[[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethyl-[4-(2,4-dichlorophenyl)-5-(1-pyrrolidin-1-ylethylideneamino)pyrimidin-2-yl]amino]-[4-(2,4-dichlorophenyl)-5-(1-pyrrolidin-1-ylethylideneamino)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine (PubChem CID 87779054) has the molecular formula C46H48Cl4N18O4 and a molecular weight of 1058.82 g/mol. Its IUPAC name is 6-N-[2-[[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethyl-[4-(2,4-dichlorophenyl)-5-(1-pyrrolidin-1-ylethylideneamino)pyrimidin-2-yl]amino]-[4-(2,4-dichlorophenyl)-5-(1-pyrrolidin-1-ylethylideneamino)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine.

Molecular Properties

Compound Name6-N-[2-[[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethyl-[4-(2,4-dichlorophenyl)-5-(1-pyrrolidin-1-ylethylideneamino)pyrimidin-2-yl]amino]-[4-(2,4-dichlorophenyl)-5-(1-pyrrolidin-1-ylethylideneamino)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
PubChem CID87779054
Molecular FormulaC46H48Cl4N18O4
Molecular Weight1058.82 g/mol
Exact Mass1056.29
IUPAC Name6-N-[2-[[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethyl-[4-(2,4-dichlorophenyl)-5-(1-pyrrolidin-1-ylethylideneamino)pyrimidin-2-yl]amino]-[4-(2,4-dichlorophenyl)-5-(1-pyrrolidin-1-ylethylideneamino)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
SMILESC/C(=N\c1cnc(N(CCNc2ccc([N+](=O)[O-])c(N)n2)N(CCNc2ccc([N+](=O)[O-])c(N)n2)c2ncc(/N=C(\C)N3CCCC3)c(-c3ccc(Cl)cc3Cl)n2)nc1-c1ccc(Cl)cc1Cl)N1CCCC1
InChIInChI=1S/C46H48Cl4N18O4/c1-27(63-17-3-4-18-63)57-35-25-55-45(61-41(35)31-9-7-29(47)23-33(31)49)65(21-15-53-39-13-11-37(67(69)70)43(51)59-39)66(22-16-54-40-14-12-38(68(71)72)44(52)60-40)46-56-26-36(58-28(2)64-19-5-6-20-64)42(62-46)32-10-8-30(48)24-34(32)50/h7-14,23-26H,3-6,15-22H2,1-2H3,(H3,51,53,59)(H3,52,54,60)/b57-27+,58-28+
InChIKeyBGUKJLIYCLTHNM-CNKBESIQSA-N
XLogP9.73
TPSA277.40 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001058.82
LogP ≤ 59.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-N-[2-[[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethyl-[4-(2,4-dichlorophenyl)-5-(1-pyrrolidin-1-ylethylideneamino)pyrimidin-2-yl]amino]-[4-(2,4-dichlorophenyl)-5-(1-pyrrolidin-1-ylethylideneamino)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-N-[2-[[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethyl-[4-(2,4-dichlorophenyl)-5-(1-pyrrolidin-1-ylethylideneamino)pyrimidin-2-yl]amino]-[4-(2,4-dichlorophenyl)-5-(1-pyrrolidin-1-ylethylideneamino)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine?
The IUPAC name of 6-N-[2-[[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethyl-[4-(2,4-dichlorophenyl)-5-(1-pyrrolidin-1-ylethylideneamino)pyrimidin-2-yl]amino]-[4-(2,4-dichlorophenyl)-5-(1-pyrrolidin-1-ylethylideneamino)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine (CID 87779054) is 6-N-[2-[[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethyl-[4-(2,4-dichlorophenyl)-5-(1-pyrrolidin-1-ylethylideneamino)pyrimidin-2-yl]amino]-[4-(2,4-dichlorophenyl)-5-(1-pyrrolidin-1-ylethylideneamino)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine.
What is the SMILES notation for 6-N-[2-[[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethyl-[4-(2,4-dichlorophenyl)-5-(1-pyrrolidin-1-ylethylideneamino)pyrimidin-2-yl]amino]-[4-(2,4-dichlorophenyl)-5-(1-pyrrolidin-1-ylethylideneamino)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine?
The canonical SMILES for 6-N-[2-[[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethyl-[4-(2,4-dichlorophenyl)-5-(1-pyrrolidin-1-ylethylideneamino)pyrimidin-2-yl]amino]-[4-(2,4-dichlorophenyl)-5-(1-pyrrolidin-1-ylethylideneamino)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine is C/C(=N\c1cnc(N(CCNc2ccc([N+](=O)[O-])c(N)n2)N(CCNc2ccc([N+](=O)[O-])c(N)n2)c2ncc(/N=C(\C)N3CCCC3)c(-c3ccc(Cl)cc3Cl)n2)nc1-c1ccc(Cl)cc1Cl)N1CCCC1.
What is the InChIKey of 6-N-[2-[[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethyl-[4-(2,4-dichlorophenyl)-5-(1-pyrrolidin-1-ylethylideneamino)pyrimidin-2-yl]amino]-[4-(2,4-dichlorophenyl)-5-(1-pyrrolidin-1-ylethylideneamino)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine?
The InChIKey is BGUKJLIYCLTHNM-CNKBESIQSA-N. The full InChI is InChI=1S/C46H48Cl4N18O4/c1-27(63-17-3-4-18-63)57-35-25-55-45(61-41(35)31-9-7-29(47)23-33(31)49)65(21-15-53-39-13-11-37(67(69)70)43(51)59-39)66(22-16-54-40-14-12-38(68(71)72)44(52)60-40)46-56-26-36(58-28(2)64-19-5-6-20-64)42(62-46)32-10-8-30(48)24-34(32)50/h7-14,23-26H,3-6,15-22H2,1-2H3,(H3,51,53,59)(H3,52,54,60)/b57-27+,58-28+.
What are the key properties of 6-N-[2-[[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethyl-[4-(2,4-dichlorophenyl)-5-(1-pyrrolidin-1-ylethylideneamino)pyrimidin-2-yl]amino]-[4-(2,4-dichlorophenyl)-5-(1-pyrrolidin-1-ylethylideneamino)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine?
6-N-[2-[[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethyl-[4-(2,4-dichlorophenyl)-5-(1-pyrrolidin-1-ylethylideneamino)pyrimidin-2-yl]amino]-[4-(2,4-dichlorophenyl)-5-(1-pyrrolidin-1-ylethylideneamino)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine has a molecular weight of 1058.82 g/mol, XLogP of 9.73, 17 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[2-[[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethyl-[4-(2,4-dichlorophenyl)-5-(1-pyrrolidin-1-ylethylideneamino)pyrimidin-2-yl]amino]-[4-(2,4-dichlorophenyl)-5-(1-pyrrolidin-1-ylethylideneamino)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine is sourced from PubChem (CID 87779054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).