3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-methoxybenzamide

C32H36F3N9O2 — CID 118687976

IUPAC3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-methoxybenzamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3cc(Nc4nccn4-c4cc(NC5CC5)ncn4)cc(OC)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C32H36F3N9O2/c1-3-42-10-12-43(13-11-42)19-21-4-5-24(17-27(21)32(33,34)35)40-30(45)22-14-25(16-26(15-22)46-2)41-31-36-8-9-44(31)29-18-28(37-20-38-29)39-23-6-7-23/h4-5,8-9,14-18,20,23H,3,6-7,10-13,19H2,1-2H3,(H,36,41)(H,40,45)(H,37,38,39)
InChIKeyLDVRSEHBEYMODK-UHFFFAOYSA-N
MW635.70 g/mol
LogP5.40
Rot. Bonds11

About 3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-methoxybenzamide

3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-methoxybenzamide (PubChem CID 118687976) has the molecular formula C32H36F3N9O2 and a molecular weight of 635.70 g/mol. Its IUPAC name is 3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-methoxybenzamide.

Molecular Properties

Compound Name3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-methoxybenzamide
PubChem CID118687976
Molecular FormulaC32H36F3N9O2
Molecular Weight635.70 g/mol
Exact Mass635.29
IUPAC Name3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-methoxybenzamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3cc(Nc4nccn4-c4cc(NC5CC5)ncn4)cc(OC)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C32H36F3N9O2/c1-3-42-10-12-43(13-11-42)19-21-4-5-24(17-27(21)32(33,34)35)40-30(45)22-14-25(16-26(15-22)46-2)41-31-36-8-9-44(31)29-18-28(37-20-38-29)39-23-6-7-23/h4-5,8-9,14-18,20,23H,3,6-7,10-13,19H2,1-2H3,(H,36,41)(H,40,45)(H,37,38,39)
InChIKeyLDVRSEHBEYMODK-UHFFFAOYSA-N
XLogP5.40
TPSA112.47 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.70
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-methoxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-methoxybenzamide?
The IUPAC name of 3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-methoxybenzamide (CID 118687976) is 3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-methoxybenzamide.
What is the SMILES notation for 3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-methoxybenzamide?
The canonical SMILES for 3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-methoxybenzamide is CCN1CCN(Cc2ccc(NC(=O)c3cc(Nc4nccn4-c4cc(NC5CC5)ncn4)cc(OC)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of 3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-methoxybenzamide?
The InChIKey is LDVRSEHBEYMODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F3N9O2/c1-3-42-10-12-43(13-11-42)19-21-4-5-24(17-27(21)32(33,34)35)40-30(45)22-14-25(16-26(15-22)46-2)41-31-36-8-9-44(31)29-18-28(37-20-38-29)39-23-6-7-23/h4-5,8-9,14-18,20,23H,3,6-7,10-13,19H2,1-2H3,(H,36,41)(H,40,45)(H,37,38,39).
What are the key properties of 3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-methoxybenzamide?
3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-methoxybenzamide has a molecular weight of 635.70 g/mol, XLogP of 5.40, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-methoxybenzamide is sourced from PubChem (CID 118687976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).