4-[4-(diethylamino)phenyl]-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-6-[2-[[3-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-3-phenylpropanoyl]amino]ethyl]pyrimidine-5-carboxylic acid

C50H52N14O7 — CID 87939534

IUPAC4-[4-(diethylamino)phenyl]-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-6-[2-[[3-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-3-phenylpropanoyl]amino]ethyl]pyrimidine-5-carboxylic acid
SMILESCCN(CC)c1ccc(-c2nc(NCCNc3ccc([N+](=O)[O-])cn3)nc(CCNC(=O)CC(c3ccccc3)c3ccc(-c4ccnc(NCCNc5ccc([N+](=O)[O-])cn5)n4)cc3)c2C(=O)O)cc1
InChIInChI=1S/C50H52N14O7/c1-3-62(4-2)37-16-14-36(15-17-37)47-46(48(66)67)42(60-50(61-47)56-29-27-52-44-21-19-39(32-58-44)64(70)71)23-24-53-45(65)30-40(33-8-6-5-7-9-33)34-10-12-35(13-11-34)41-22-25-54-49(59-41)55-28-26-51-43-20-18-38(31-57-43)63(68)69/h5-22,25,31-32,40H,3-4,23-24,26-30H2,1-2H3,(H,51,57)(H,52,58)(H,53,65)(H,66,67)(H,54,55,59)(H,56,60,61)
InChIKeyMEWQLMJZAHLCSQ-UHFFFAOYSA-N
MW961.06 g/mol
LogP7.68
Rot. Bonds25

About 4-[4-(diethylamino)phenyl]-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-6-[2-[[3-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-3-phenylpropanoyl]amino]ethyl]pyrimidine-5-carboxylic acid

4-[4-(diethylamino)phenyl]-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-6-[2-[[3-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-3-phenylpropanoyl]amino]ethyl]pyrimidine-5-carboxylic acid (PubChem CID 87939534) has the molecular formula C50H52N14O7 and a molecular weight of 961.06 g/mol. Its IUPAC name is 4-[4-(diethylamino)phenyl]-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-6-[2-[[3-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-3-phenylpropanoyl]amino]ethyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[4-(diethylamino)phenyl]-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-6-[2-[[3-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-3-phenylpropanoyl]amino]ethyl]pyrimidine-5-carboxylic acid
PubChem CID87939534
Molecular FormulaC50H52N14O7
Molecular Weight961.06 g/mol
Exact Mass960.41
IUPAC Name4-[4-(diethylamino)phenyl]-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-6-[2-[[3-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-3-phenylpropanoyl]amino]ethyl]pyrimidine-5-carboxylic acid
SMILESCCN(CC)c1ccc(-c2nc(NCCNc3ccc([N+](=O)[O-])cn3)nc(CCNC(=O)CC(c3ccccc3)c3ccc(-c4ccnc(NCCNc5ccc([N+](=O)[O-])cn5)n4)cc3)c2C(=O)O)cc1
InChIInChI=1S/C50H52N14O7/c1-3-62(4-2)37-16-14-36(15-17-37)47-46(48(66)67)42(60-50(61-47)56-29-27-52-44-21-19-39(32-58-44)64(70)71)23-24-53-45(65)30-40(33-8-6-5-7-9-33)34-10-12-35(13-11-34)41-22-25-54-49(59-41)55-28-26-51-43-20-18-38(31-57-43)63(68)69/h5-22,25,31-32,40H,3-4,23-24,26-30H2,1-2H3,(H,51,57)(H,52,58)(H,53,65)(H,66,67)(H,54,55,59)(H,56,60,61)
InChIKeyMEWQLMJZAHLCSQ-UHFFFAOYSA-N
XLogP7.68
TPSA281.38 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds25
Heavy Atoms71
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500961.06
LogP ≤ 57.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 4-[4-(diethylamino)phenyl]-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-6-[2-[[3-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-3-phenylpropanoyl]amino]ethyl]pyrimidine-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(diethylamino)phenyl]-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-6-[2-[[3-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-3-phenylpropanoyl]amino]ethyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[4-(diethylamino)phenyl]-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-6-[2-[[3-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-3-phenylpropanoyl]amino]ethyl]pyrimidine-5-carboxylic acid (CID 87939534) is 4-[4-(diethylamino)phenyl]-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-6-[2-[[3-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-3-phenylpropanoyl]amino]ethyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[4-(diethylamino)phenyl]-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-6-[2-[[3-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-3-phenylpropanoyl]amino]ethyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[4-(diethylamino)phenyl]-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-6-[2-[[3-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-3-phenylpropanoyl]amino]ethyl]pyrimidine-5-carboxylic acid is CCN(CC)c1ccc(-c2nc(NCCNc3ccc([N+](=O)[O-])cn3)nc(CCNC(=O)CC(c3ccccc3)c3ccc(-c4ccnc(NCCNc5ccc([N+](=O)[O-])cn5)n4)cc3)c2C(=O)O)cc1.
What is the InChIKey of 4-[4-(diethylamino)phenyl]-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-6-[2-[[3-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-3-phenylpropanoyl]amino]ethyl]pyrimidine-5-carboxylic acid?
The InChIKey is MEWQLMJZAHLCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H52N14O7/c1-3-62(4-2)37-16-14-36(15-17-37)47-46(48(66)67)42(60-50(61-47)56-29-27-52-44-21-19-39(32-58-44)64(70)71)23-24-53-45(65)30-40(33-8-6-5-7-9-33)34-10-12-35(13-11-34)41-22-25-54-49(59-41)55-28-26-51-43-20-18-38(31-57-43)63(68)69/h5-22,25,31-32,40H,3-4,23-24,26-30H2,1-2H3,(H,51,57)(H,52,58)(H,53,65)(H,66,67)(H,54,55,59)(H,56,60,61).
What are the key properties of 4-[4-(diethylamino)phenyl]-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-6-[2-[[3-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-3-phenylpropanoyl]amino]ethyl]pyrimidine-5-carboxylic acid?
4-[4-(diethylamino)phenyl]-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-6-[2-[[3-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-3-phenylpropanoyl]amino]ethyl]pyrimidine-5-carboxylic acid has a molecular weight of 961.06 g/mol, XLogP of 7.68, 25 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(diethylamino)phenyl]-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-6-[2-[[3-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-3-phenylpropanoyl]amino]ethyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 87939534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).