(2S)-4-[[4-[2-(3-aminophenyl)imidazol-1-yl]pyrimidin-2-yl]amino]-1-[[4-[2-(3-nitrophenyl)imidazol-1-yl]pyrimidin-2-yl]amino]hexane-2,5-diol

C32H32N12O4 — CID 67109645

IUPAC(2S)-4-[[4-[2-(3-aminophenyl)imidazol-1-yl]pyrimidin-2-yl]amino]-1-[[4-[2-(3-nitrophenyl)imidazol-1-yl]pyrimidin-2-yl]amino]hexane-2,5-diol
SMILESCC(O)C(C[C@H](O)CNc1nccc(-n2ccnc2-c2cccc([N+](=O)[O-])c2)n1)Nc1nccc(-n2ccnc2-c2cccc(N)c2)n1
InChIInChI=1S/C32H32N12O4/c1-20(45)26(39-32-37-11-9-28(41-32)43-15-12-34-29(43)21-4-2-6-23(33)16-21)18-25(46)19-38-31-36-10-8-27(40-31)42-14-13-35-30(42)22-5-3-7-24(17-22)44(47)48/h2-17,20,25-26,45-46H,18-19,33H2,1H3,(H,36,38,40)(H,37,39,41)/t20?,25-,26?/m0/s1
InChIKeyKENXDDRDHIJQEG-FQKSQLJCSA-N
MW648.69 g/mol
LogP3.49
Rot. Bonds13

About (2S)-4-[[4-[2-(3-aminophenyl)imidazol-1-yl]pyrimidin-2-yl]amino]-1-[[4-[2-(3-nitrophenyl)imidazol-1-yl]pyrimidin-2-yl]amino]hexane-2,5-diol

(2S)-4-[[4-[2-(3-aminophenyl)imidazol-1-yl]pyrimidin-2-yl]amino]-1-[[4-[2-(3-nitrophenyl)imidazol-1-yl]pyrimidin-2-yl]amino]hexane-2,5-diol (PubChem CID 67109645) has the molecular formula C32H32N12O4 and a molecular weight of 648.69 g/mol. Its IUPAC name is (2S)-4-[[4-[2-(3-aminophenyl)imidazol-1-yl]pyrimidin-2-yl]amino]-1-[[4-[2-(3-nitrophenyl)imidazol-1-yl]pyrimidin-2-yl]amino]hexane-2,5-diol.

Molecular Properties

Compound Name(2S)-4-[[4-[2-(3-aminophenyl)imidazol-1-yl]pyrimidin-2-yl]amino]-1-[[4-[2-(3-nitrophenyl)imidazol-1-yl]pyrimidin-2-yl]amino]hexane-2,5-diol
PubChem CID67109645
Molecular FormulaC32H32N12O4
Molecular Weight648.69 g/mol
Exact Mass648.27
IUPAC Name(2S)-4-[[4-[2-(3-aminophenyl)imidazol-1-yl]pyrimidin-2-yl]amino]-1-[[4-[2-(3-nitrophenyl)imidazol-1-yl]pyrimidin-2-yl]amino]hexane-2,5-diol
SMILESCC(O)C(C[C@H](O)CNc1nccc(-n2ccnc2-c2cccc([N+](=O)[O-])c2)n1)Nc1nccc(-n2ccnc2-c2cccc(N)c2)n1
InChIInChI=1S/C32H32N12O4/c1-20(45)26(39-32-37-11-9-28(41-32)43-15-12-34-29(43)21-4-2-6-23(33)16-21)18-25(46)19-38-31-36-10-8-27(40-31)42-14-13-35-30(42)22-5-3-7-24(17-22)44(47)48/h2-17,20,25-26,45-46H,18-19,33H2,1H3,(H,36,38,40)(H,37,39,41)/t20?,25-,26?/m0/s1
InChIKeyKENXDDRDHIJQEG-FQKSQLJCSA-N
XLogP3.49
TPSA220.88 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.69
LogP ≤ 53.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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 (2S)-4-[[4-[2-(3-aminophenyl)imidazol-1-yl]pyrimidin-2-yl]amino]-1-[[4-[2-(3-nitrophenyl)imidazol-1-yl]pyrimidin-2-yl]amino]hexane-2,5-diol?
The IUPAC name of (2S)-4-[[4-[2-(3-aminophenyl)imidazol-1-yl]pyrimidin-2-yl]amino]-1-[[4-[2-(3-nitrophenyl)imidazol-1-yl]pyrimidin-2-yl]amino]hexane-2,5-diol (CID 67109645) is (2S)-4-[[4-[2-(3-aminophenyl)imidazol-1-yl]pyrimidin-2-yl]amino]-1-[[4-[2-(3-nitrophenyl)imidazol-1-yl]pyrimidin-2-yl]amino]hexane-2,5-diol.
What is the SMILES notation for (2S)-4-[[4-[2-(3-aminophenyl)imidazol-1-yl]pyrimidin-2-yl]amino]-1-[[4-[2-(3-nitrophenyl)imidazol-1-yl]pyrimidin-2-yl]amino]hexane-2,5-diol?
The canonical SMILES for (2S)-4-[[4-[2-(3-aminophenyl)imidazol-1-yl]pyrimidin-2-yl]amino]-1-[[4-[2-(3-nitrophenyl)imidazol-1-yl]pyrimidin-2-yl]amino]hexane-2,5-diol is CC(O)C(C[C@H](O)CNc1nccc(-n2ccnc2-c2cccc([N+](=O)[O-])c2)n1)Nc1nccc(-n2ccnc2-c2cccc(N)c2)n1.
What is the InChIKey of (2S)-4-[[4-[2-(3-aminophenyl)imidazol-1-yl]pyrimidin-2-yl]amino]-1-[[4-[2-(3-nitrophenyl)imidazol-1-yl]pyrimidin-2-yl]amino]hexane-2,5-diol?
The InChIKey is KENXDDRDHIJQEG-FQKSQLJCSA-N. The full InChI is InChI=1S/C32H32N12O4/c1-20(45)26(39-32-37-11-9-28(41-32)43-15-12-34-29(43)21-4-2-6-23(33)16-21)18-25(46)19-38-31-36-10-8-27(40-31)42-14-13-35-30(42)22-5-3-7-24(17-22)44(47)48/h2-17,20,25-26,45-46H,18-19,33H2,1H3,(H,36,38,40)(H,37,39,41)/t20?,25-,26?/m0/s1.
What are the key properties of (2S)-4-[[4-[2-(3-aminophenyl)imidazol-1-yl]pyrimidin-2-yl]amino]-1-[[4-[2-(3-nitrophenyl)imidazol-1-yl]pyrimidin-2-yl]amino]hexane-2,5-diol?
(2S)-4-[[4-[2-(3-aminophenyl)imidazol-1-yl]pyrimidin-2-yl]amino]-1-[[4-[2-(3-nitrophenyl)imidazol-1-yl]pyrimidin-2-yl]amino]hexane-2,5-diol has a molecular weight of 648.69 g/mol, XLogP of 3.49, 13 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[4-[2-(3-aminophenyl)imidazol-1-yl]pyrimidin-2-yl]amino]-1-[[4-[2-(3-nitrophenyl)imidazol-1-yl]pyrimidin-2-yl]amino]hexane-2,5-diol is sourced from PubChem (CID 67109645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).