N-[3-[[3-[6-(cyclopropylamino)pyrimidin-4-yl]-2-pyridinyl]amino]-4-methylphenyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide

C34H37F3N8O — CID 24743042

IUPACN-[3-[[3-[6-(cyclopropylamino)pyrimidin-4-yl]-2-pyridinyl]amino]-4-methylphenyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
SMILESCCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(Nc4ncccc4-c4cc(NC5CC5)ncn4)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C34H37F3N8O/c1-3-44-13-15-45(16-14-44)20-24-8-7-23(17-28(24)34(35,36)37)33(46)42-26-9-6-22(2)29(18-26)43-32-27(5-4-12-38-32)30-19-31(40-21-39-30)41-25-10-11-25/h4-9,12,17-19,21,25H,3,10-11,13-16,20H2,1-2H3,(H,38,43)(H,42,46)(H,39,40,41)
InChIKeyHIWIEOUFBNLFJI-UHFFFAOYSA-N
MW630.72 g/mol
LogP6.57
Rot. Bonds10

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

N-[3-[[3-[6-(cyclopropylamino)pyrimidin-4-yl]-2-pyridinyl]amino]-4-methylphenyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (PubChem CID 24743042) has the molecular formula C34H37F3N8O and a molecular weight of 630.72 g/mol. Its IUPAC name is N-[3-[[3-[6-(cyclopropylamino)pyrimidin-4-yl]-2-pyridinyl]amino]-4-methylphenyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[[3-[6-(cyclopropylamino)pyrimidin-4-yl]-2-pyridinyl]amino]-4-methylphenyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
PubChem CID24743042
Molecular FormulaC34H37F3N8O
Molecular Weight630.72 g/mol
Exact Mass630.30
IUPAC NameN-[3-[[3-[6-(cyclopropylamino)pyrimidin-4-yl]-2-pyridinyl]amino]-4-methylphenyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
SMILESCCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(Nc4ncccc4-c4cc(NC5CC5)ncn4)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C34H37F3N8O/c1-3-44-13-15-45(16-14-44)20-24-8-7-23(17-28(24)34(35,36)37)33(46)42-26-9-6-22(2)29(18-26)43-32-27(5-4-12-38-32)30-19-31(40-21-39-30)41-25-10-11-25/h4-9,12,17-19,21,25H,3,10-11,13-16,20H2,1-2H3,(H,38,43)(H,42,46)(H,39,40,41)
InChIKeyHIWIEOUFBNLFJI-UHFFFAOYSA-N
XLogP6.57
TPSA98.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.72
LogP ≤ 56.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-[6-(cyclopropylamino)pyrimidin-4-yl]-2-pyridinyl]amino]-4-methylphenyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[[3-[6-(cyclopropylamino)pyrimidin-4-yl]-2-pyridinyl]amino]-4-methylphenyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (CID 24743042) is N-[3-[[3-[6-(cyclopropylamino)pyrimidin-4-yl]-2-pyridinyl]amino]-4-methylphenyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[[3-[6-(cyclopropylamino)pyrimidin-4-yl]-2-pyridinyl]amino]-4-methylphenyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[[3-[6-(cyclopropylamino)pyrimidin-4-yl]-2-pyridinyl]amino]-4-methylphenyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is CCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(Nc4ncccc4-c4cc(NC5CC5)ncn4)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[3-[[3-[6-(cyclopropylamino)pyrimidin-4-yl]-2-pyridinyl]amino]-4-methylphenyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The InChIKey is HIWIEOUFBNLFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F3N8O/c1-3-44-13-15-45(16-14-44)20-24-8-7-23(17-28(24)34(35,36)37)33(46)42-26-9-6-22(2)29(18-26)43-32-27(5-4-12-38-32)30-19-31(40-21-39-30)41-25-10-11-25/h4-9,12,17-19,21,25H,3,10-11,13-16,20H2,1-2H3,(H,38,43)(H,42,46)(H,39,40,41).
What are the key properties of N-[3-[[3-[6-(cyclopropylamino)pyrimidin-4-yl]-2-pyridinyl]amino]-4-methylphenyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
N-[3-[[3-[6-(cyclopropylamino)pyrimidin-4-yl]-2-pyridinyl]amino]-4-methylphenyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 630.72 g/mol, XLogP of 6.57, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-[6-(cyclopropylamino)pyrimidin-4-yl]-2-pyridinyl]amino]-4-methylphenyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 24743042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).