N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzamide

C30H32F3N9O — CID 11519945

IUPACN-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCNCC3)c(C(F)(F)F)c2)cc1Nc1nccn1-c1cc(NC2CC2)ncn1
InChIInChI=1S/C30H32F3N9O/c1-19-2-5-23(15-25(19)40-29-35-10-13-42(29)27-16-26(36-18-37-27)38-22-6-7-22)39-28(43)20-3-4-21(24(14-20)30(31,32)33)17-41-11-8-34-9-12-41/h2-5,10,13-16,18,22,34H,6-9,11-12,17H2,1H3,(H,35,40)(H,39,43)(H,36,37,38)
InChIKeyVGLAFIJZYCKLOM-UHFFFAOYSA-N
MW591.64 g/mol
LogP4.96
Rot. Bonds9

About N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzamide

N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzamide (PubChem CID 11519945) has the molecular formula C30H32F3N9O and a molecular weight of 591.64 g/mol. Its IUPAC name is N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzamide
PubChem CID11519945
Molecular FormulaC30H32F3N9O
Molecular Weight591.64 g/mol
Exact Mass591.27
IUPAC NameN-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCNCC3)c(C(F)(F)F)c2)cc1Nc1nccn1-c1cc(NC2CC2)ncn1
InChIInChI=1S/C30H32F3N9O/c1-19-2-5-23(15-25(19)40-29-35-10-13-42(29)27-16-26(36-18-37-27)38-22-6-7-22)39-28(43)20-3-4-21(24(14-20)30(31,32)33)17-41-11-8-34-9-12-41/h2-5,10,13-16,18,22,34H,6-9,11-12,17H2,1H3,(H,35,40)(H,39,43)(H,36,37,38)
InChIKeyVGLAFIJZYCKLOM-UHFFFAOYSA-N
XLogP4.96
TPSA112.03 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.64
LogP ≤ 54.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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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]-4-methylphenyl]-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzamide (CID 11519945) is N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2ccc(CN3CCNCC3)c(C(F)(F)F)c2)cc1Nc1nccn1-c1cc(NC2CC2)ncn1.
What is the InChIKey of N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzamide?
The InChIKey is VGLAFIJZYCKLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N9O/c1-19-2-5-23(15-25(19)40-29-35-10-13-42(29)27-16-26(36-18-37-27)38-22-6-7-22)39-28(43)20-3-4-21(24(14-20)30(31,32)33)17-41-11-8-34-9-12-41/h2-5,10,13-16,18,22,34H,6-9,11-12,17H2,1H3,(H,35,40)(H,39,43)(H,36,37,38).
What are the key properties of N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzamide?
N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzamide has a molecular weight of 591.64 g/mol, XLogP of 4.96, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 11519945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).