N-[2-[[5-(1H-imidazol-2-yl)-4-(4-piperidin-1-ylphenyl)pyrimidin-2-yl]-[[5-(1H-imidazol-2-yl)-4-(4-piperidin-1-ylphenyl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine

C50H52N18O4 — CID 87779087

IUPACN-[2-[[5-(1H-imidazol-2-yl)-4-(4-piperidin-1-ylphenyl)pyrimidin-2-yl]-[[5-(1H-imidazol-2-yl)-4-(4-piperidin-1-ylphenyl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine
SMILESO=[N+]([O-])c1ccc(NCCN(c2ncc(-c3ncc[nH]3)c(-c3ccc(N4CCCCC4)cc3)n2)N(CCNc2ccc([N+](=O)[O-])cn2)c2ncc(-c3ncc[nH]3)c(-c3ccc(N4CCCCC4)cc3)n2)nc1
InChIInChI=1S/C50H52N18O4/c69-67(70)39-15-17-43(57-31-39)51-23-29-65(49-59-33-41(47-53-19-20-54-47)45(61-49)35-7-11-37(12-8-35)63-25-3-1-4-26-63)66(30-24-52-44-18-16-40(32-58-44)68(71)72)50-60-34-42(48-55-21-22-56-48)46(62-50)36-9-13-38(14-10-36)64-27-5-2-6-28-64/h7-22,31-34H,1-6,23-30H2,(H,51,57)(H,52,58)(H,53,54)(H,55,56)
InChIKeyDONHLPBOABCOIM-UHFFFAOYSA-N
MW969.09 g/mol
LogP8.42
Rot. Bonds19

About N-[2-[[5-(1H-imidazol-2-yl)-4-(4-piperidin-1-ylphenyl)pyrimidin-2-yl]-[[5-(1H-imidazol-2-yl)-4-(4-piperidin-1-ylphenyl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine

N-[2-[[5-(1H-imidazol-2-yl)-4-(4-piperidin-1-ylphenyl)pyrimidin-2-yl]-[[5-(1H-imidazol-2-yl)-4-(4-piperidin-1-ylphenyl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine (PubChem CID 87779087) has the molecular formula C50H52N18O4 and a molecular weight of 969.09 g/mol. Its IUPAC name is N-[2-[[5-(1H-imidazol-2-yl)-4-(4-piperidin-1-ylphenyl)pyrimidin-2-yl]-[[5-(1H-imidazol-2-yl)-4-(4-piperidin-1-ylphenyl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[2-[[5-(1H-imidazol-2-yl)-4-(4-piperidin-1-ylphenyl)pyrimidin-2-yl]-[[5-(1H-imidazol-2-yl)-4-(4-piperidin-1-ylphenyl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine
PubChem CID87779087
Molecular FormulaC50H52N18O4
Molecular Weight969.09 g/mol
Exact Mass968.44
IUPAC NameN-[2-[[5-(1H-imidazol-2-yl)-4-(4-piperidin-1-ylphenyl)pyrimidin-2-yl]-[[5-(1H-imidazol-2-yl)-4-(4-piperidin-1-ylphenyl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine
SMILESO=[N+]([O-])c1ccc(NCCN(c2ncc(-c3ncc[nH]3)c(-c3ccc(N4CCCCC4)cc3)n2)N(CCNc2ccc([N+](=O)[O-])cn2)c2ncc(-c3ncc[nH]3)c(-c3ccc(N4CCCCC4)cc3)n2)nc1
InChIInChI=1S/C50H52N18O4/c69-67(70)39-15-17-43(57-31-39)51-23-29-65(49-59-33-41(47-53-19-20-54-47)45(61-49)35-7-11-37(12-8-35)63-25-3-1-4-26-63)66(30-24-52-44-18-16-40(32-58-44)68(71)72)50-60-34-42(48-55-21-22-56-48)46(62-50)36-9-13-38(14-10-36)64-27-5-2-6-28-64/h7-22,31-34H,1-6,23-30H2,(H,51,57)(H,52,58)(H,53,54)(H,55,56)
InChIKeyDONHLPBOABCOIM-UHFFFAOYSA-N
XLogP8.42
TPSA258.00 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds19
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500969.09
LogP ≤ 58.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'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 N-[2-[[5-(1H-imidazol-2-yl)-4-(4-piperidin-1-ylphenyl)pyrimidin-2-yl]-[[5-(1H-imidazol-2-yl)-4-(4-piperidin-1-ylphenyl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine?
The IUPAC name of N-[2-[[5-(1H-imidazol-2-yl)-4-(4-piperidin-1-ylphenyl)pyrimidin-2-yl]-[[5-(1H-imidazol-2-yl)-4-(4-piperidin-1-ylphenyl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine (CID 87779087) is N-[2-[[5-(1H-imidazol-2-yl)-4-(4-piperidin-1-ylphenyl)pyrimidin-2-yl]-[[5-(1H-imidazol-2-yl)-4-(4-piperidin-1-ylphenyl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine.
What is the SMILES notation for N-[2-[[5-(1H-imidazol-2-yl)-4-(4-piperidin-1-ylphenyl)pyrimidin-2-yl]-[[5-(1H-imidazol-2-yl)-4-(4-piperidin-1-ylphenyl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine?
The canonical SMILES for N-[2-[[5-(1H-imidazol-2-yl)-4-(4-piperidin-1-ylphenyl)pyrimidin-2-yl]-[[5-(1H-imidazol-2-yl)-4-(4-piperidin-1-ylphenyl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine is O=[N+]([O-])c1ccc(NCCN(c2ncc(-c3ncc[nH]3)c(-c3ccc(N4CCCCC4)cc3)n2)N(CCNc2ccc([N+](=O)[O-])cn2)c2ncc(-c3ncc[nH]3)c(-c3ccc(N4CCCCC4)cc3)n2)nc1.
What is the InChIKey of N-[2-[[5-(1H-imidazol-2-yl)-4-(4-piperidin-1-ylphenyl)pyrimidin-2-yl]-[[5-(1H-imidazol-2-yl)-4-(4-piperidin-1-ylphenyl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine?
The InChIKey is DONHLPBOABCOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H52N18O4/c69-67(70)39-15-17-43(57-31-39)51-23-29-65(49-59-33-41(47-53-19-20-54-47)45(61-49)35-7-11-37(12-8-35)63-25-3-1-4-26-63)66(30-24-52-44-18-16-40(32-58-44)68(71)72)50-60-34-42(48-55-21-22-56-48)46(62-50)36-9-13-38(14-10-36)64-27-5-2-6-28-64/h7-22,31-34H,1-6,23-30H2,(H,51,57)(H,52,58)(H,53,54)(H,55,56).
What are the key properties of N-[2-[[5-(1H-imidazol-2-yl)-4-(4-piperidin-1-ylphenyl)pyrimidin-2-yl]-[[5-(1H-imidazol-2-yl)-4-(4-piperidin-1-ylphenyl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine?
N-[2-[[5-(1H-imidazol-2-yl)-4-(4-piperidin-1-ylphenyl)pyrimidin-2-yl]-[[5-(1H-imidazol-2-yl)-4-(4-piperidin-1-ylphenyl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine has a molecular weight of 969.09 g/mol, XLogP of 8.42, 19 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-(1H-imidazol-2-yl)-4-(4-piperidin-1-ylphenyl)pyrimidin-2-yl]-[[5-(1H-imidazol-2-yl)-4-(4-piperidin-1-ylphenyl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine is sourced from PubChem (CID 87779087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).