N-[4-(2-aminopyrimidin-5-yl)phenyl]-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide

C26H25F3N6O4 — CID 122499939

IUPACN-[4-(2-aminopyrimidin-5-yl)phenyl]-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide
SMILESNc1ncc(-c2ccc(NC(=O)c3ccc(OC(F)(F)F)c(NC(=O)C4(N5CCOCC5)CC4)c3)cc2)cn1
InChIInChI=1S/C26H25F3N6O4/c27-26(28,29)39-21-6-3-17(13-20(21)34-23(37)25(7-8-25)35-9-11-38-12-10-35)22(36)33-19-4-1-16(2-5-19)18-14-31-24(30)32-15-18/h1-6,13-15H,7-12H2,(H,33,36)(H,34,37)(H2,30,31,32)
InChIKeyTURZXTNNFOYBIR-UHFFFAOYSA-N
MW542.52 g/mol
LogP3.68
Rot. Bonds7

About N-[4-(2-aminopyrimidin-5-yl)phenyl]-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide

N-[4-(2-aminopyrimidin-5-yl)phenyl]-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide (PubChem CID 122499939) has the molecular formula C26H25F3N6O4 and a molecular weight of 542.52 g/mol. Its IUPAC name is N-[4-(2-aminopyrimidin-5-yl)phenyl]-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[4-(2-aminopyrimidin-5-yl)phenyl]-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide
PubChem CID122499939
Molecular FormulaC26H25F3N6O4
Molecular Weight542.52 g/mol
Exact Mass542.19
IUPAC NameN-[4-(2-aminopyrimidin-5-yl)phenyl]-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide
SMILESNc1ncc(-c2ccc(NC(=O)c3ccc(OC(F)(F)F)c(NC(=O)C4(N5CCOCC5)CC4)c3)cc2)cn1
InChIInChI=1S/C26H25F3N6O4/c27-26(28,29)39-21-6-3-17(13-20(21)34-23(37)25(7-8-25)35-9-11-38-12-10-35)22(36)33-19-4-1-16(2-5-19)18-14-31-24(30)32-15-18/h1-6,13-15H,7-12H2,(H,33,36)(H,34,37)(H2,30,31,32)
InChIKeyTURZXTNNFOYBIR-UHFFFAOYSA-N
XLogP3.68
TPSA131.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.52
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-aminopyrimidin-5-yl)phenyl]-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[4-(2-aminopyrimidin-5-yl)phenyl]-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide (CID 122499939) is N-[4-(2-aminopyrimidin-5-yl)phenyl]-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[4-(2-aminopyrimidin-5-yl)phenyl]-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[4-(2-aminopyrimidin-5-yl)phenyl]-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide is Nc1ncc(-c2ccc(NC(=O)c3ccc(OC(F)(F)F)c(NC(=O)C4(N5CCOCC5)CC4)c3)cc2)cn1.
What is the InChIKey of N-[4-(2-aminopyrimidin-5-yl)phenyl]-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide?
The InChIKey is TURZXTNNFOYBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6O4/c27-26(28,29)39-21-6-3-17(13-20(21)34-23(37)25(7-8-25)35-9-11-38-12-10-35)22(36)33-19-4-1-16(2-5-19)18-14-31-24(30)32-15-18/h1-6,13-15H,7-12H2,(H,33,36)(H,34,37)(H2,30,31,32).
What are the key properties of N-[4-(2-aminopyrimidin-5-yl)phenyl]-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide?
N-[4-(2-aminopyrimidin-5-yl)phenyl]-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide has a molecular weight of 542.52 g/mol, XLogP of 3.68, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-aminopyrimidin-5-yl)phenyl]-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 122499939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).