acetylene;6-(6-chloro-8-fluoro-2-methoxy-4-propan-2-ylquinazolin-7-yl)-4-methyl-5-(trifluoromethyl)pyridin-2-amine;1-methylpyrrolidine

C26H30ClF4N5O — CID 168962078

IUPACacetylene;6-(6-chloro-8-fluoro-2-methoxy-4-propan-2-ylquinazolin-7-yl)-4-methyl-5-(trifluoromethyl)pyridin-2-amine;1-methylpyrrolidine
SMILESC#C.CN1CCCC1.COc1nc(C(C)C)c2cc(Cl)c(-c3nc(N)cc(C)c3C(F)(F)F)c(F)c2n1
InChIInChI=1S/C19H17ClF4N4O.C5H11N.C2H2/c1-7(2)15-9-6-10(20)12(14(21)16(9)28-18(27-15)29-4)17-13(19(22,23)24)8(3)5-11(25)26-17;1-6-4-2-3-5-6;1-2/h5-7H,1-4H3,(H2,25,26);2-5H2,1H3;1-2H
InChIKeyPRGUOYKDAROHPO-UHFFFAOYSA-N
MW540.01 g/mol
LogP6.49
Rot. Bonds3

About acetylene;6-(6-chloro-8-fluoro-2-methoxy-4-propan-2-ylquinazolin-7-yl)-4-methyl-5-(trifluoromethyl)pyridin-2-amine;1-methylpyrrolidine

acetylene;6-(6-chloro-8-fluoro-2-methoxy-4-propan-2-ylquinazolin-7-yl)-4-methyl-5-(trifluoromethyl)pyridin-2-amine;1-methylpyrrolidine (PubChem CID 168962078) has the molecular formula C26H30ClF4N5O and a molecular weight of 540.01 g/mol. Its IUPAC name is acetylene;6-(6-chloro-8-fluoro-2-methoxy-4-propan-2-ylquinazolin-7-yl)-4-methyl-5-(trifluoromethyl)pyridin-2-amine;1-methylpyrrolidine.

Molecular Properties

Compound Nameacetylene;6-(6-chloro-8-fluoro-2-methoxy-4-propan-2-ylquinazolin-7-yl)-4-methyl-5-(trifluoromethyl)pyridin-2-amine;1-methylpyrrolidine
PubChem CID168962078
Molecular FormulaC26H30ClF4N5O
Molecular Weight540.01 g/mol
Exact Mass539.21
IUPAC Nameacetylene;6-(6-chloro-8-fluoro-2-methoxy-4-propan-2-ylquinazolin-7-yl)-4-methyl-5-(trifluoromethyl)pyridin-2-amine;1-methylpyrrolidine
SMILESC#C.CN1CCCC1.COc1nc(C(C)C)c2cc(Cl)c(-c3nc(N)cc(C)c3C(F)(F)F)c(F)c2n1
InChIInChI=1S/C19H17ClF4N4O.C5H11N.C2H2/c1-7(2)15-9-6-10(20)12(14(21)16(9)28-18(27-15)29-4)17-13(19(22,23)24)8(3)5-11(25)26-17;1-6-4-2-3-5-6;1-2/h5-7H,1-4H3,(H2,25,26);2-5H2,1H3;1-2H
InChIKeyPRGUOYKDAROHPO-UHFFFAOYSA-N
XLogP6.49
TPSA77.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.01
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Divarasib
CID 146624881
N''-{6-chloro-2-[(E)-2-(4-isopropylphenyl)vinyl]quinazolin-4-yl}-N,N-dimethylpropane-1,3-diamine
CID 121453039
US11236068, Example 19
CID 146624830
US11236068, Example 68a
CID 146624863
US11236068, Example 50
CID 146624900
US11236068, Example 82a
CID 146624909
US11236068, Example 69
CID 146624923
US11236068, Example 9
CID 146624925
US11236068, Example 30
CID 146624926
US11236068, Example 32
CID 146624951
US11236068, Example 93
CID 146624992
US11236068, Example 31
CID 146624993

Frequently Asked Questions

What is the IUPAC name of acetylene;6-(6-chloro-8-fluoro-2-methoxy-4-propan-2-ylquinazolin-7-yl)-4-methyl-5-(trifluoromethyl)pyridin-2-amine;1-methylpyrrolidine?
The IUPAC name of acetylene;6-(6-chloro-8-fluoro-2-methoxy-4-propan-2-ylquinazolin-7-yl)-4-methyl-5-(trifluoromethyl)pyridin-2-amine;1-methylpyrrolidine (CID 168962078) is acetylene;6-(6-chloro-8-fluoro-2-methoxy-4-propan-2-ylquinazolin-7-yl)-4-methyl-5-(trifluoromethyl)pyridin-2-amine;1-methylpyrrolidine.
What is the SMILES notation for acetylene;6-(6-chloro-8-fluoro-2-methoxy-4-propan-2-ylquinazolin-7-yl)-4-methyl-5-(trifluoromethyl)pyridin-2-amine;1-methylpyrrolidine?
The canonical SMILES for acetylene;6-(6-chloro-8-fluoro-2-methoxy-4-propan-2-ylquinazolin-7-yl)-4-methyl-5-(trifluoromethyl)pyridin-2-amine;1-methylpyrrolidine is C#C.CN1CCCC1.COc1nc(C(C)C)c2cc(Cl)c(-c3nc(N)cc(C)c3C(F)(F)F)c(F)c2n1.
What is the InChIKey of acetylene;6-(6-chloro-8-fluoro-2-methoxy-4-propan-2-ylquinazolin-7-yl)-4-methyl-5-(trifluoromethyl)pyridin-2-amine;1-methylpyrrolidine?
The InChIKey is PRGUOYKDAROHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF4N4O.C5H11N.C2H2/c1-7(2)15-9-6-10(20)12(14(21)16(9)28-18(27-15)29-4)17-13(19(22,23)24)8(3)5-11(25)26-17;1-6-4-2-3-5-6;1-2/h5-7H,1-4H3,(H2,25,26);2-5H2,1H3;1-2H.
What are the key properties of acetylene;6-(6-chloro-8-fluoro-2-methoxy-4-propan-2-ylquinazolin-7-yl)-4-methyl-5-(trifluoromethyl)pyridin-2-amine;1-methylpyrrolidine?
acetylene;6-(6-chloro-8-fluoro-2-methoxy-4-propan-2-ylquinazolin-7-yl)-4-methyl-5-(trifluoromethyl)pyridin-2-amine;1-methylpyrrolidine has a molecular weight of 540.01 g/mol, XLogP of 6.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;6-(6-chloro-8-fluoro-2-methoxy-4-propan-2-ylquinazolin-7-yl)-4-methyl-5-(trifluoromethyl)pyridin-2-amine;1-methylpyrrolidine is sourced from PubChem (CID 168962078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).