6-(6-chloro-8-fluoro-2-methoxy-4,5-dimethylquinazolin-7-yl)-5-(1,1-difluoroethyl)-4-methylpyridin-2-amine;6-methylidene-1,2,3,5,7,8-hexahydropyrrolizine;(2R)-2-methyl-N-pentan-3-ylbutan-1-amine

C37H54ClF3N6O — CID 164875835

IUPAC6-(6-chloro-8-fluoro-2-methoxy-4,5-dimethylquinazolin-7-yl)-5-(1,1-difluoroethyl)-4-methylpyridin-2-amine;6-methylidene-1,2,3,5,7,8-hexahydropyrrolizine;(2R)-2-methyl-N-pentan-3-ylbutan-1-amine
SMILESC=C1CC2CCCN2C1.CCC(CC)NC[C@H](C)CC.COc1nc(C)c2c(C)c(Cl)c(-c3nc(N)cc(C)c3C(C)(F)F)c(F)c2n1
InChIInChI=1S/C19H18ClF3N4O.C10H23N.C8H13N/c1-7-6-10(24)26-16(13(7)19(4,22)23)12-14(20)8(2)11-9(3)25-18(28-5)27-17(11)15(12)21;1-5-9(4)8-11-10(6-2)7-3;1-7-5-8-3-2-4-9(8)6-7/h6H,1-5H3,(H2,24,26);9-11H,5-8H2,1-4H3;8H,1-6H2/t;9-;/m.1./s1
InChIKeyDCMUQNIEZBDDRA-IQPANZSWSA-N
MW691.33 g/mol
LogP9.33
Rot. Bonds9

About 6-(6-chloro-8-fluoro-2-methoxy-4,5-dimethylquinazolin-7-yl)-5-(1,1-difluoroethyl)-4-methylpyridin-2-amine;6-methylidene-1,2,3,5,7,8-hexahydropyrrolizine;(2R)-2-methyl-N-pentan-3-ylbutan-1-amine

6-(6-chloro-8-fluoro-2-methoxy-4,5-dimethylquinazolin-7-yl)-5-(1,1-difluoroethyl)-4-methylpyridin-2-amine;6-methylidene-1,2,3,5,7,8-hexahydropyrrolizine;(2R)-2-methyl-N-pentan-3-ylbutan-1-amine (PubChem CID 164875835) has the molecular formula C37H54ClF3N6O and a molecular weight of 691.33 g/mol. Its IUPAC name is 6-(6-chloro-8-fluoro-2-methoxy-4,5-dimethylquinazolin-7-yl)-5-(1,1-difluoroethyl)-4-methylpyridin-2-amine;6-methylidene-1,2,3,5,7,8-hexahydropyrrolizine;(2R)-2-methyl-N-pentan-3-ylbutan-1-amine.

Molecular Properties

Compound Name6-(6-chloro-8-fluoro-2-methoxy-4,5-dimethylquinazolin-7-yl)-5-(1,1-difluoroethyl)-4-methylpyridin-2-amine;6-methylidene-1,2,3,5,7,8-hexahydropyrrolizine;(2R)-2-methyl-N-pentan-3-ylbutan-1-amine
PubChem CID164875835
Molecular FormulaC37H54ClF3N6O
Molecular Weight691.33 g/mol
Exact Mass690.40
IUPAC Name6-(6-chloro-8-fluoro-2-methoxy-4,5-dimethylquinazolin-7-yl)-5-(1,1-difluoroethyl)-4-methylpyridin-2-amine;6-methylidene-1,2,3,5,7,8-hexahydropyrrolizine;(2R)-2-methyl-N-pentan-3-ylbutan-1-amine
SMILESC=C1CC2CCCN2C1.CCC(CC)NC[C@H](C)CC.COc1nc(C)c2c(C)c(Cl)c(-c3nc(N)cc(C)c3C(C)(F)F)c(F)c2n1
InChIInChI=1S/C19H18ClF3N4O.C10H23N.C8H13N/c1-7-6-10(24)26-16(13(7)19(4,22)23)12-14(20)8(2)11-9(3)25-18(28-5)27-17(11)15(12)21;1-5-9(4)8-11-10(6-2)7-3;1-7-5-8-3-2-4-9(8)6-7/h6H,1-5H3,(H2,24,26);9-11H,5-8H2,1-4H3;8H,1-6H2/t;9-;/m.1./s1
InChIKeyDCMUQNIEZBDDRA-IQPANZSWSA-N
XLogP9.33
TPSA89.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.33
LogP ≤ 59.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-(6-chloro-8-fluoro-2-methoxy-4,5-dimethylquinazolin-7-yl)-5-(1,1-difluoroethyl)-4-methylpyridin-2-amine;6-methylidene-1,2,3,5,7,8-hexahydropyrrolizine;(2R)-2-methyl-N-pentan-3-ylbutan-1-amine with MolForge

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Related Compounds

(6M)-6-(6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}quinazolin-7-yl)-4-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 169408441
Gdc-6036-NH
CID 146624902
6-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 165123852
6-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 165123962
6-[6-Chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 166075986
US20240217982, Example 4-2
CID 165123684
US20240217982, Example 2-1
CID 165123702
US20240217982, Example 4-1
CID 165123753
US20240217982, Example 4-3
CID 165123762
US20240217982, Example 4-4
CID 165123806
US20240217982, Example 5
CID 165123809
US20240217982, Example 10-1
CID 170561500

Frequently Asked Questions

What is the IUPAC name of 6-(6-chloro-8-fluoro-2-methoxy-4,5-dimethylquinazolin-7-yl)-5-(1,1-difluoroethyl)-4-methylpyridin-2-amine;6-methylidene-1,2,3,5,7,8-hexahydropyrrolizine;(2R)-2-methyl-N-pentan-3-ylbutan-1-amine?
The IUPAC name of 6-(6-chloro-8-fluoro-2-methoxy-4,5-dimethylquinazolin-7-yl)-5-(1,1-difluoroethyl)-4-methylpyridin-2-amine;6-methylidene-1,2,3,5,7,8-hexahydropyrrolizine;(2R)-2-methyl-N-pentan-3-ylbutan-1-amine (CID 164875835) is 6-(6-chloro-8-fluoro-2-methoxy-4,5-dimethylquinazolin-7-yl)-5-(1,1-difluoroethyl)-4-methylpyridin-2-amine;6-methylidene-1,2,3,5,7,8-hexahydropyrrolizine;(2R)-2-methyl-N-pentan-3-ylbutan-1-amine.
What is the SMILES notation for 6-(6-chloro-8-fluoro-2-methoxy-4,5-dimethylquinazolin-7-yl)-5-(1,1-difluoroethyl)-4-methylpyridin-2-amine;6-methylidene-1,2,3,5,7,8-hexahydropyrrolizine;(2R)-2-methyl-N-pentan-3-ylbutan-1-amine?
The canonical SMILES for 6-(6-chloro-8-fluoro-2-methoxy-4,5-dimethylquinazolin-7-yl)-5-(1,1-difluoroethyl)-4-methylpyridin-2-amine;6-methylidene-1,2,3,5,7,8-hexahydropyrrolizine;(2R)-2-methyl-N-pentan-3-ylbutan-1-amine is C=C1CC2CCCN2C1.CCC(CC)NC[C@H](C)CC.COc1nc(C)c2c(C)c(Cl)c(-c3nc(N)cc(C)c3C(C)(F)F)c(F)c2n1.
What is the InChIKey of 6-(6-chloro-8-fluoro-2-methoxy-4,5-dimethylquinazolin-7-yl)-5-(1,1-difluoroethyl)-4-methylpyridin-2-amine;6-methylidene-1,2,3,5,7,8-hexahydropyrrolizine;(2R)-2-methyl-N-pentan-3-ylbutan-1-amine?
The InChIKey is DCMUQNIEZBDDRA-IQPANZSWSA-N. The full InChI is InChI=1S/C19H18ClF3N4O.C10H23N.C8H13N/c1-7-6-10(24)26-16(13(7)19(4,22)23)12-14(20)8(2)11-9(3)25-18(28-5)27-17(11)15(12)21;1-5-9(4)8-11-10(6-2)7-3;1-7-5-8-3-2-4-9(8)6-7/h6H,1-5H3,(H2,24,26);9-11H,5-8H2,1-4H3;8H,1-6H2/t;9-;/m.1./s1.
What are the key properties of 6-(6-chloro-8-fluoro-2-methoxy-4,5-dimethylquinazolin-7-yl)-5-(1,1-difluoroethyl)-4-methylpyridin-2-amine;6-methylidene-1,2,3,5,7,8-hexahydropyrrolizine;(2R)-2-methyl-N-pentan-3-ylbutan-1-amine?
6-(6-chloro-8-fluoro-2-methoxy-4,5-dimethylquinazolin-7-yl)-5-(1,1-difluoroethyl)-4-methylpyridin-2-amine;6-methylidene-1,2,3,5,7,8-hexahydropyrrolizine;(2R)-2-methyl-N-pentan-3-ylbutan-1-amine has a molecular weight of 691.33 g/mol, XLogP of 9.33, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-chloro-8-fluoro-2-methoxy-4,5-dimethylquinazolin-7-yl)-5-(1,1-difluoroethyl)-4-methylpyridin-2-amine;6-methylidene-1,2,3,5,7,8-hexahydropyrrolizine;(2R)-2-methyl-N-pentan-3-ylbutan-1-amine is sourced from PubChem (CID 164875835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).