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

C32H36F3N9O2 — CID 11700169

IUPACN-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]-3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)benzamide
SMILESCCN1CCN(Cc2cc(C(=O)Nc3cc(Nc4nccn4-c4cc(NC5CC5)ncn4)cc(OC)c3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C32H36F3N9O2/c1-3-42-8-10-43(11-9-42)19-21-12-22(14-23(13-21)32(33,34)35)30(45)40-25-15-26(17-27(16-25)46-2)41-31-36-6-7-44(31)29-18-28(37-20-38-29)39-24-4-5-24/h6-7,12-18,20,24H,3-5,8-11,19H2,1-2H3,(H,36,41)(H,40,45)(H,37,38,39)
InChIKeyDOEHSRILGWPHFS-UHFFFAOYSA-N
MW635.70 g/mol
LogP5.40
Rot. Bonds11

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

N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]-3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)benzamide (PubChem CID 11700169) has the molecular formula C32H36F3N9O2 and a molecular weight of 635.70 g/mol. Its IUPAC name is N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]-3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]-3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)benzamide
PubChem CID11700169
Molecular FormulaC32H36F3N9O2
Molecular Weight635.70 g/mol
Exact Mass635.29
IUPAC NameN-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]-3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)benzamide
SMILESCCN1CCN(Cc2cc(C(=O)Nc3cc(Nc4nccn4-c4cc(NC5CC5)ncn4)cc(OC)c3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C32H36F3N9O2/c1-3-42-8-10-43(11-9-42)19-21-12-22(14-23(13-21)32(33,34)35)30(45)40-25-15-26(17-27(16-25)46-2)41-31-36-6-7-44(31)29-18-28(37-20-38-29)39-24-4-5-24/h6-7,12-18,20,24H,3-5,8-11,19H2,1-2H3,(H,36,41)(H,40,45)(H,37,38,39)
InChIKeyDOEHSRILGWPHFS-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 N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]-3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]-3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]-3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)benzamide (CID 11700169) is N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]-3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]-3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]-3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)benzamide is CCN1CCN(Cc2cc(C(=O)Nc3cc(Nc4nccn4-c4cc(NC5CC5)ncn4)cc(OC)c3)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]-3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)benzamide?
The InChIKey is DOEHSRILGWPHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F3N9O2/c1-3-42-8-10-43(11-9-42)19-21-12-22(14-23(13-21)32(33,34)35)30(45)40-25-15-26(17-27(16-25)46-2)41-31-36-6-7-44(31)29-18-28(37-20-38-29)39-24-4-5-24/h6-7,12-18,20,24H,3-5,8-11,19H2,1-2H3,(H,36,41)(H,40,45)(H,37,38,39).
What are the key properties of N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]-3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)benzamide?
N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]-3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)benzamide 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 N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]-3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 11700169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).