18-ethyl-9-fluoro-8,15-dimethoxy-22-[5-(trifluoromethyl)pyrimidin-2-yl]-6,17,22-triazahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(24),2,4,7,9,11(16),12,14,18-nonaene

C30H25F4N5O2 — CID 142488627

IUPAC18-ethyl-9-fluoro-8,15-dimethoxy-22-[5-(trifluoromethyl)pyrimidin-2-yl]-6,17,22-triazahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(24),2,4,7,9,11(16),12,14,18-nonaene
SMILESCCc1c2c(c3c4c5cc[nH]c5c(OC)c(F)c4c4cccc(OC)c4n13)CN(c1ncc(C(F)(F)F)cn1)CC2
InChIInChI=1S/C30H25F4N5O2/c1-4-20-16-9-11-38(29-36-12-15(13-37-29)30(32,33)34)14-19(16)27-23-17-8-10-35-25(17)28(41-3)24(31)22(23)18-6-5-7-21(40-2)26(18)39(20)27/h5-8,10,12-13,35H,4,9,11,14H2,1-3H3
InChIKeyDFKHXQNSPLXABP-UHFFFAOYSA-N
MW563.56 g/mol
LogP6.82
Rot. Bonds4

About 18-ethyl-9-fluoro-8,15-dimethoxy-22-[5-(trifluoromethyl)pyrimidin-2-yl]-6,17,22-triazahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(24),2,4,7,9,11(16),12,14,18-nonaene

18-ethyl-9-fluoro-8,15-dimethoxy-22-[5-(trifluoromethyl)pyrimidin-2-yl]-6,17,22-triazahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(24),2,4,7,9,11(16),12,14,18-nonaene (PubChem CID 142488627) has the molecular formula C30H25F4N5O2 and a molecular weight of 563.56 g/mol. Its IUPAC name is 18-ethyl-9-fluoro-8,15-dimethoxy-22-[5-(trifluoromethyl)pyrimidin-2-yl]-6,17,22-triazahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(24),2,4,7,9,11(16),12,14,18-nonaene.

Molecular Properties

Compound Name18-ethyl-9-fluoro-8,15-dimethoxy-22-[5-(trifluoromethyl)pyrimidin-2-yl]-6,17,22-triazahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(24),2,4,7,9,11(16),12,14,18-nonaene
PubChem CID142488627
Molecular FormulaC30H25F4N5O2
Molecular Weight563.56 g/mol
Exact Mass563.19
IUPAC Name18-ethyl-9-fluoro-8,15-dimethoxy-22-[5-(trifluoromethyl)pyrimidin-2-yl]-6,17,22-triazahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(24),2,4,7,9,11(16),12,14,18-nonaene
SMILESCCc1c2c(c3c4c5cc[nH]c5c(OC)c(F)c4c4cccc(OC)c4n13)CN(c1ncc(C(F)(F)F)cn1)CC2
InChIInChI=1S/C30H25F4N5O2/c1-4-20-16-9-11-38(29-36-12-15(13-37-29)30(32,33)34)14-19(16)27-23-17-8-10-35-25(17)28(41-3)24(31)22(23)18-6-5-7-21(40-2)26(18)39(20)27/h5-8,10,12-13,35H,4,9,11,14H2,1-3H3
InChIKeyDFKHXQNSPLXABP-UHFFFAOYSA-N
XLogP6.82
TPSA67.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.56
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 18-ethyl-9-fluoro-8,15-dimethoxy-22-[5-(trifluoromethyl)pyrimidin-2-yl]-6,17,22-triazahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(24),2,4,7,9,11(16),12,14,18-nonaene with MolForge

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Related Compounds

US10457677, Example 136
CID 134325535
US10457677, Example 144
CID 134325557
7-(5-amino-4-methyl-3-pyridinyl)-6-fluoro-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)quinazoline-2,5-diamine
CID 164514616
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-6-pyridin-3-ylquinazolin-4-amine
CID 3233412
8-[2-Methoxy-4-(trifluoromethyl)phenyl])-N-[4-(piperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]quinazolin-2-amine
CID 122648737
6-Fluoro-8-(2-methoxyphenyl)-N-[4-(piperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]quinazoline-2-amine
CID 122648762
8-(5-fluoro-2-methoxyphenyl)-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine
CID 122648765
8-(4-Fluoro-2-methoxyphenyl)-N-[4-(piperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]quinazoline-2-amine
CID 122648769
US10457677, Example 153
CID 134325550
8-methoxy-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinoline
CID 135145742
6-(1H-pyrrolo[2,3-b]pyridin-3-yl)-8-(trifluoromethoxy)quinoline
CID 135146068
7-(2-fluoro-6-methylphenyl)-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)quinazoline-2,5-diamine
CID 163290803

Frequently Asked Questions

What is the IUPAC name of 18-ethyl-9-fluoro-8,15-dimethoxy-22-[5-(trifluoromethyl)pyrimidin-2-yl]-6,17,22-triazahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(24),2,4,7,9,11(16),12,14,18-nonaene?
The IUPAC name of 18-ethyl-9-fluoro-8,15-dimethoxy-22-[5-(trifluoromethyl)pyrimidin-2-yl]-6,17,22-triazahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(24),2,4,7,9,11(16),12,14,18-nonaene (CID 142488627) is 18-ethyl-9-fluoro-8,15-dimethoxy-22-[5-(trifluoromethyl)pyrimidin-2-yl]-6,17,22-triazahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(24),2,4,7,9,11(16),12,14,18-nonaene.
What is the SMILES notation for 18-ethyl-9-fluoro-8,15-dimethoxy-22-[5-(trifluoromethyl)pyrimidin-2-yl]-6,17,22-triazahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(24),2,4,7,9,11(16),12,14,18-nonaene?
The canonical SMILES for 18-ethyl-9-fluoro-8,15-dimethoxy-22-[5-(trifluoromethyl)pyrimidin-2-yl]-6,17,22-triazahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(24),2,4,7,9,11(16),12,14,18-nonaene is CCc1c2c(c3c4c5cc[nH]c5c(OC)c(F)c4c4cccc(OC)c4n13)CN(c1ncc(C(F)(F)F)cn1)CC2.
What is the InChIKey of 18-ethyl-9-fluoro-8,15-dimethoxy-22-[5-(trifluoromethyl)pyrimidin-2-yl]-6,17,22-triazahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(24),2,4,7,9,11(16),12,14,18-nonaene?
The InChIKey is DFKHXQNSPLXABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F4N5O2/c1-4-20-16-9-11-38(29-36-12-15(13-37-29)30(32,33)34)14-19(16)27-23-17-8-10-35-25(17)28(41-3)24(31)22(23)18-6-5-7-21(40-2)26(18)39(20)27/h5-8,10,12-13,35H,4,9,11,14H2,1-3H3.
What are the key properties of 18-ethyl-9-fluoro-8,15-dimethoxy-22-[5-(trifluoromethyl)pyrimidin-2-yl]-6,17,22-triazahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(24),2,4,7,9,11(16),12,14,18-nonaene?
18-ethyl-9-fluoro-8,15-dimethoxy-22-[5-(trifluoromethyl)pyrimidin-2-yl]-6,17,22-triazahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(24),2,4,7,9,11(16),12,14,18-nonaene has a molecular weight of 563.56 g/mol, XLogP of 6.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 18-ethyl-9-fluoro-8,15-dimethoxy-22-[5-(trifluoromethyl)pyrimidin-2-yl]-6,17,22-triazahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(24),2,4,7,9,11(16),12,14,18-nonaene is sourced from PubChem (CID 142488627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).