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

C30H31F3N8O2 — CID 58973063

IUPACN-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-2-methylphenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide
SMILESCc1c(NC(=O)c2ccc(CN3CCOCC3)c(C(F)(F)F)c2)cccc1Nc1nccn1-c1cc(NC2CC2)ncn1
InChIInChI=1S/C30H31F3N8O2/c1-19-24(38-28(42)20-5-6-21(23(15-20)30(31,32)33)17-40-11-13-43-14-12-40)3-2-4-25(19)39-29-34-9-10-41(29)27-16-26(35-18-36-27)37-22-7-8-22/h2-6,9-10,15-16,18,22H,7-8,11-14,17H2,1H3,(H,34,39)(H,38,42)(H,35,36,37)
InChIKeyOXGHTOQZRAYTPI-UHFFFAOYSA-N
MW592.63 g/mol
LogP5.39
Rot. Bonds9

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

N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-2-methylphenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide (PubChem CID 58973063) has the molecular formula C30H31F3N8O2 and a molecular weight of 592.63 g/mol. Its IUPAC name is N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-2-methylphenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-2-methylphenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide
PubChem CID58973063
Molecular FormulaC30H31F3N8O2
Molecular Weight592.63 g/mol
Exact Mass592.25
IUPAC NameN-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-2-methylphenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide
SMILESCc1c(NC(=O)c2ccc(CN3CCOCC3)c(C(F)(F)F)c2)cccc1Nc1nccn1-c1cc(NC2CC2)ncn1
InChIInChI=1S/C30H31F3N8O2/c1-19-24(38-28(42)20-5-6-21(23(15-20)30(31,32)33)17-40-11-13-43-14-12-40)3-2-4-25(19)39-29-34-9-10-41(29)27-16-26(35-18-36-27)37-22-7-8-22/h2-6,9-10,15-16,18,22H,7-8,11-14,17H2,1H3,(H,34,39)(H,38,42)(H,35,36,37)
InChIKeyOXGHTOQZRAYTPI-UHFFFAOYSA-N
XLogP5.39
TPSA109.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.63
LogP ≤ 55.39
H-Bond Donors ≤ 53
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]-2-methylphenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-2-methylphenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide (CID 58973063) is N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-2-methylphenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-2-methylphenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-2-methylphenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide is Cc1c(NC(=O)c2ccc(CN3CCOCC3)c(C(F)(F)F)c2)cccc1Nc1nccn1-c1cc(NC2CC2)ncn1.
What is the InChIKey of N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-2-methylphenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide?
The InChIKey is OXGHTOQZRAYTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N8O2/c1-19-24(38-28(42)20-5-6-21(23(15-20)30(31,32)33)17-40-11-13-43-14-12-40)3-2-4-25(19)39-29-34-9-10-41(29)27-16-26(35-18-36-27)37-22-7-8-22/h2-6,9-10,15-16,18,22H,7-8,11-14,17H2,1H3,(H,34,39)(H,38,42)(H,35,36,37).
What are the key properties of N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-2-methylphenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide?
N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-2-methylphenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide has a molecular weight of 592.63 g/mol, XLogP of 5.39, 9 rotatable bonds, 3 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]-2-methylphenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58973063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).