N-(2-methoxyethyl)-3-nitro-6-[2-[(5-nitro-2-pyridinyl)amino]ethyl-[2-(pyridin-2-ylamino)ethyl-[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]amino]pyridin-2-amine

C33H33F3N12O6 — CID 87938597

IUPACN-(2-methoxyethyl)-3-nitro-6-[2-[(5-nitro-2-pyridinyl)amino]ethyl-[2-(pyridin-2-ylamino)ethyl-[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]amino]pyridin-2-amine
SMILESCOCCNc1nc(N(CCNc2ccc([N+](=O)[O-])cn2)N(CCNc2ccccn2)c2nccc(-c3ccc(OC(F)(F)F)cc3)n2)ccc1[N+](=O)[O-]
InChIInChI=1S/C33H33F3N12O6/c1-53-21-18-40-31-27(48(51)52)10-12-30(44-31)45(19-16-39-29-11-7-24(22-42-29)47(49)50)46(20-17-38-28-4-2-3-14-37-28)32-41-15-13-26(43-32)23-5-8-25(9-6-23)54-33(34,35)36/h2-15,22H,16-21H2,1H3,(H,37,38)(H,39,42)(H,40,44)
InChIKeyPDXXYDTWYSLIKL-UHFFFAOYSA-N
MW750.70 g/mol
LogP5.55
Rot. Bonds19

About N-(2-methoxyethyl)-3-nitro-6-[2-[(5-nitro-2-pyridinyl)amino]ethyl-[2-(pyridin-2-ylamino)ethyl-[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]amino]pyridin-2-amine

N-(2-methoxyethyl)-3-nitro-6-[2-[(5-nitro-2-pyridinyl)amino]ethyl-[2-(pyridin-2-ylamino)ethyl-[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]amino]pyridin-2-amine (PubChem CID 87938597) has the molecular formula C33H33F3N12O6 and a molecular weight of 750.70 g/mol. Its IUPAC name is N-(2-methoxyethyl)-3-nitro-6-[2-[(5-nitro-2-pyridinyl)amino]ethyl-[2-(pyridin-2-ylamino)ethyl-[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]amino]pyridin-2-amine.

Molecular Properties

Compound NameN-(2-methoxyethyl)-3-nitro-6-[2-[(5-nitro-2-pyridinyl)amino]ethyl-[2-(pyridin-2-ylamino)ethyl-[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]amino]pyridin-2-amine
PubChem CID87938597
Molecular FormulaC33H33F3N12O6
Molecular Weight750.70 g/mol
Exact Mass750.26
IUPAC NameN-(2-methoxyethyl)-3-nitro-6-[2-[(5-nitro-2-pyridinyl)amino]ethyl-[2-(pyridin-2-ylamino)ethyl-[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]amino]pyridin-2-amine
SMILESCOCCNc1nc(N(CCNc2ccc([N+](=O)[O-])cn2)N(CCNc2ccccn2)c2nccc(-c3ccc(OC(F)(F)F)cc3)n2)ccc1[N+](=O)[O-]
InChIInChI=1S/C33H33F3N12O6/c1-53-21-18-40-31-27(48(51)52)10-12-30(44-31)45(19-16-39-29-11-7-24(22-42-29)47(49)50)46(20-17-38-28-4-2-3-14-37-28)32-41-15-13-26(43-32)23-5-8-25(9-6-23)54-33(34,35)36/h2-15,22H,16-21H2,1H3,(H,37,38)(H,39,42)(H,40,44)
InChIKeyPDXXYDTWYSLIKL-UHFFFAOYSA-N
XLogP5.55
TPSA211.76 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500750.70
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

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'}

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Related Compounds

N'-[5-imidazol-1-yl-4-(4-methoxyphenyl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 137633462
N'-[5-imidazol-1-yl-4-(3-methoxyphenyl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 137643219
N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine
CID 72725513
N-(6-morpholin-4-yl-3-pyridinyl)-5-nitro-4-[4-(trifluoromethyl)phenoxy]pyrimidin-2-amine
CID 162395170
3-nitro-6-N-[2-[[7-[4-(trifluoromethoxy)phenyl]imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]pyridine-2,6-diamine
CID 25061932
4-N-[[4-[bis(pyridin-2-ylmethyl)amino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
CID 25169191
4-[4-(3-fluoro-4-methoxyphenyl)-6-[(2R)-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-yl]morpholine
CID 57761042
4-[4-[(2R)-2-methyl-4-[3-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]morpholine
CID 57761155
4-[4-[(2R)-2-methyl-4-(3-methylpyridin-2-yl)piperazin-1-yl]-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]morpholine
CID 57761471
4-[6-(2,5-Difluoro-4-methoxyphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]morpholine
CID 57761737
4-[6-(4-Methoxyphenyl)-2-[4-[3-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]pyrimidin-4-yl]morpholine
CID 57761760
4-[4-(4-Methoxyphenyl)-6-[4-[3-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]pyrimidin-2-yl]morpholine
CID 57761815

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-3-nitro-6-[2-[(5-nitro-2-pyridinyl)amino]ethyl-[2-(pyridin-2-ylamino)ethyl-[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]amino]pyridin-2-amine?
The IUPAC name of N-(2-methoxyethyl)-3-nitro-6-[2-[(5-nitro-2-pyridinyl)amino]ethyl-[2-(pyridin-2-ylamino)ethyl-[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]amino]pyridin-2-amine (CID 87938597) is N-(2-methoxyethyl)-3-nitro-6-[2-[(5-nitro-2-pyridinyl)amino]ethyl-[2-(pyridin-2-ylamino)ethyl-[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]amino]pyridin-2-amine.
What is the SMILES notation for N-(2-methoxyethyl)-3-nitro-6-[2-[(5-nitro-2-pyridinyl)amino]ethyl-[2-(pyridin-2-ylamino)ethyl-[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]amino]pyridin-2-amine?
The canonical SMILES for N-(2-methoxyethyl)-3-nitro-6-[2-[(5-nitro-2-pyridinyl)amino]ethyl-[2-(pyridin-2-ylamino)ethyl-[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]amino]pyridin-2-amine is COCCNc1nc(N(CCNc2ccc([N+](=O)[O-])cn2)N(CCNc2ccccn2)c2nccc(-c3ccc(OC(F)(F)F)cc3)n2)ccc1[N+](=O)[O-].
What is the InChIKey of N-(2-methoxyethyl)-3-nitro-6-[2-[(5-nitro-2-pyridinyl)amino]ethyl-[2-(pyridin-2-ylamino)ethyl-[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]amino]pyridin-2-amine?
The InChIKey is PDXXYDTWYSLIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N12O6/c1-53-21-18-40-31-27(48(51)52)10-12-30(44-31)45(19-16-39-29-11-7-24(22-42-29)47(49)50)46(20-17-38-28-4-2-3-14-37-28)32-41-15-13-26(43-32)23-5-8-25(9-6-23)54-33(34,35)36/h2-15,22H,16-21H2,1H3,(H,37,38)(H,39,42)(H,40,44).
What are the key properties of N-(2-methoxyethyl)-3-nitro-6-[2-[(5-nitro-2-pyridinyl)amino]ethyl-[2-(pyridin-2-ylamino)ethyl-[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]amino]pyridin-2-amine?
N-(2-methoxyethyl)-3-nitro-6-[2-[(5-nitro-2-pyridinyl)amino]ethyl-[2-(pyridin-2-ylamino)ethyl-[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]amino]pyridin-2-amine has a molecular weight of 750.70 g/mol, XLogP of 5.55, 19 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-3-nitro-6-[2-[(5-nitro-2-pyridinyl)amino]ethyl-[2-(pyridin-2-ylamino)ethyl-[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]amino]pyridin-2-amine is sourced from PubChem (CID 87938597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).