3-[[3-[6-[4-(diethylamino)butylamino]pyrimidin-4-yl]imidazo[4,5-b]pyridin-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

C33H36F3N9O — CID 59822448

IUPAC3-[[3-[6-[4-(diethylamino)butylamino]pyrimidin-4-yl]imidazo[4,5-b]pyridin-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCCN(CC)CCCCNc1cc(-n2c(Nc3cc(C(=O)Nc4cccc(C(F)(F)F)c4)ccc3C)nc3cccnc32)ncn1
InChIInChI=1S/C33H36F3N9O/c1-4-44(5-2)17-7-6-15-37-28-20-29(40-21-39-28)45-30-26(12-9-16-38-30)42-32(45)43-27-18-23(14-13-22(27)3)31(46)41-25-11-8-10-24(19-25)33(34,35)36/h8-14,16,18-21H,4-7,15,17H2,1-3H3,(H,41,46)(H,42,43)(H,37,39,40)
InChIKeyOWWGCOSIPYTEIP-UHFFFAOYSA-N
MW631.71 g/mol
LogP7.07
Rot. Bonds13

About 3-[[3-[6-[4-(diethylamino)butylamino]pyrimidin-4-yl]imidazo[4,5-b]pyridin-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

3-[[3-[6-[4-(diethylamino)butylamino]pyrimidin-4-yl]imidazo[4,5-b]pyridin-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 59822448) has the molecular formula C33H36F3N9O and a molecular weight of 631.71 g/mol. Its IUPAC name is 3-[[3-[6-[4-(diethylamino)butylamino]pyrimidin-4-yl]imidazo[4,5-b]pyridin-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[[3-[6-[4-(diethylamino)butylamino]pyrimidin-4-yl]imidazo[4,5-b]pyridin-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID59822448
Molecular FormulaC33H36F3N9O
Molecular Weight631.71 g/mol
Exact Mass631.30
IUPAC Name3-[[3-[6-[4-(diethylamino)butylamino]pyrimidin-4-yl]imidazo[4,5-b]pyridin-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCCN(CC)CCCCNc1cc(-n2c(Nc3cc(C(=O)Nc4cccc(C(F)(F)F)c4)ccc3C)nc3cccnc32)ncn1
InChIInChI=1S/C33H36F3N9O/c1-4-44(5-2)17-7-6-15-37-28-20-29(40-21-39-28)45-30-26(12-9-16-38-30)42-32(45)43-27-18-23(14-13-22(27)3)31(46)41-25-11-8-10-24(19-25)33(34,35)36/h8-14,16,18-21H,4-7,15,17H2,1-3H3,(H,41,46)(H,42,43)(H,37,39,40)
InChIKeyOWWGCOSIPYTEIP-UHFFFAOYSA-N
XLogP7.07
TPSA112.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.71
LogP ≤ 57.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[[3-[6-[4-(diethylamino)butylamino]pyrimidin-4-yl]imidazo[4,5-b]pyridin-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide with MolForge

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Related Compounds

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CID 68029831
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CID 16063245
CID 16063245
CID 68210102
CID 68210102
CID 86269224
CID 86269224
CID 124081865
CID 124081865
CID 11618268
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CID 16747388
CID 16747388
CID 9908783
CID 9908783
CID 16006490
CID 16006490

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[6-[4-(diethylamino)butylamino]pyrimidin-4-yl]imidazo[4,5-b]pyridin-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[[3-[6-[4-(diethylamino)butylamino]pyrimidin-4-yl]imidazo[4,5-b]pyridin-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (CID 59822448) is 3-[[3-[6-[4-(diethylamino)butylamino]pyrimidin-4-yl]imidazo[4,5-b]pyridin-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[[3-[6-[4-(diethylamino)butylamino]pyrimidin-4-yl]imidazo[4,5-b]pyridin-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[[3-[6-[4-(diethylamino)butylamino]pyrimidin-4-yl]imidazo[4,5-b]pyridin-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is CCN(CC)CCCCNc1cc(-n2c(Nc3cc(C(=O)Nc4cccc(C(F)(F)F)c4)ccc3C)nc3cccnc32)ncn1.
What is the InChIKey of 3-[[3-[6-[4-(diethylamino)butylamino]pyrimidin-4-yl]imidazo[4,5-b]pyridin-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is OWWGCOSIPYTEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F3N9O/c1-4-44(5-2)17-7-6-15-37-28-20-29(40-21-39-28)45-30-26(12-9-16-38-30)42-32(45)43-27-18-23(14-13-22(27)3)31(46)41-25-11-8-10-24(19-25)33(34,35)36/h8-14,16,18-21H,4-7,15,17H2,1-3H3,(H,41,46)(H,42,43)(H,37,39,40).
What are the key properties of 3-[[3-[6-[4-(diethylamino)butylamino]pyrimidin-4-yl]imidazo[4,5-b]pyridin-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
3-[[3-[6-[4-(diethylamino)butylamino]pyrimidin-4-yl]imidazo[4,5-b]pyridin-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 631.71 g/mol, XLogP of 7.07, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[6-[4-(diethylamino)butylamino]pyrimidin-4-yl]imidazo[4,5-b]pyridin-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 59822448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).