(3S,4S)-3-N-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-methoxy-4-methylquinazolin-5-yl]-4-N,2,3-trimethylhexane-3,4-diamine;6-methylidene-1,2,3,5,7,8-hexahydropyrrolizine

C33H45ClF3N7O — CID 164875974

IUPAC(3S,4S)-3-N-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-methoxy-4-methylquinazolin-5-yl]-4-N,2,3-trimethylhexane-3,4-diamine;6-methylidene-1,2,3,5,7,8-hexahydropyrrolizine
SMILESC=C1CC2CCCN2C1.CC[C@H](NC)[C@@](C)(Nc1c(Cl)c(-c2nc(N)ccc2C(F)(F)F)cc2nc(OC)nc(C)c12)C(C)C
InChIInChI=1S/C25H32ClF3N6O.C8H13N/c1-8-17(31-6)24(5,12(2)3)35-22-19-13(4)32-23(36-7)33-16(19)11-14(20(22)26)21-15(25(27,28)29)9-10-18(30)34-21;1-7-5-8-3-2-4-9(8)6-7/h9-12,17,31,35H,8H2,1-7H3,(H2,30,34);8H,1-6H2/t17-,24-;/m0./s1
InChIKeyKOTUPUCXOJWPIK-PCGCYPFDSA-N
MW648.22 g/mol
LogP7.50
Rot. Bonds8

About (3S,4S)-3-N-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-methoxy-4-methylquinazolin-5-yl]-4-N,2,3-trimethylhexane-3,4-diamine;6-methylidene-1,2,3,5,7,8-hexahydropyrrolizine

(3S,4S)-3-N-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-methoxy-4-methylquinazolin-5-yl]-4-N,2,3-trimethylhexane-3,4-diamine;6-methylidene-1,2,3,5,7,8-hexahydropyrrolizine (PubChem CID 164875974) has the molecular formula C33H45ClF3N7O and a molecular weight of 648.22 g/mol. Its IUPAC name is (3S,4S)-3-N-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-methoxy-4-methylquinazolin-5-yl]-4-N,2,3-trimethylhexane-3,4-diamine;6-methylidene-1,2,3,5,7,8-hexahydropyrrolizine.

Molecular Properties

Compound Name(3S,4S)-3-N-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-methoxy-4-methylquinazolin-5-yl]-4-N,2,3-trimethylhexane-3,4-diamine;6-methylidene-1,2,3,5,7,8-hexahydropyrrolizine
PubChem CID164875974
Molecular FormulaC33H45ClF3N7O
Molecular Weight648.22 g/mol
Exact Mass647.33
IUPAC Name(3S,4S)-3-N-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-methoxy-4-methylquinazolin-5-yl]-4-N,2,3-trimethylhexane-3,4-diamine;6-methylidene-1,2,3,5,7,8-hexahydropyrrolizine
SMILESC=C1CC2CCCN2C1.CC[C@H](NC)[C@@](C)(Nc1c(Cl)c(-c2nc(N)ccc2C(F)(F)F)cc2nc(OC)nc(C)c12)C(C)C
InChIInChI=1S/C25H32ClF3N6O.C8H13N/c1-8-17(31-6)24(5,12(2)3)35-22-19-13(4)32-23(36-7)33-16(19)11-14(20(22)26)21-15(25(27,28)29)9-10-18(30)34-21;1-7-5-8-3-2-4-9(8)6-7/h9-12,17,31,35H,8H2,1-7H3,(H2,30,34);8H,1-6H2/t17-,24-;/m0./s1
InChIKeyKOTUPUCXOJWPIK-PCGCYPFDSA-N
XLogP7.50
TPSA101.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.22
LogP ≤ 57.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3S,4S)-3-N-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-methoxy-4-methylquinazolin-5-yl]-4-N,2,3-trimethylhexane-3,4-diamine;6-methylidene-1,2,3,5,7,8-hexahydropyrrolizine 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 (3S,4S)-3-N-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-methoxy-4-methylquinazolin-5-yl]-4-N,2,3-trimethylhexane-3,4-diamine;6-methylidene-1,2,3,5,7,8-hexahydropyrrolizine?
The IUPAC name of (3S,4S)-3-N-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-methoxy-4-methylquinazolin-5-yl]-4-N,2,3-trimethylhexane-3,4-diamine;6-methylidene-1,2,3,5,7,8-hexahydropyrrolizine (CID 164875974) is (3S,4S)-3-N-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-methoxy-4-methylquinazolin-5-yl]-4-N,2,3-trimethylhexane-3,4-diamine;6-methylidene-1,2,3,5,7,8-hexahydropyrrolizine.
What is the SMILES notation for (3S,4S)-3-N-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-methoxy-4-methylquinazolin-5-yl]-4-N,2,3-trimethylhexane-3,4-diamine;6-methylidene-1,2,3,5,7,8-hexahydropyrrolizine?
The canonical SMILES for (3S,4S)-3-N-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-methoxy-4-methylquinazolin-5-yl]-4-N,2,3-trimethylhexane-3,4-diamine;6-methylidene-1,2,3,5,7,8-hexahydropyrrolizine is C=C1CC2CCCN2C1.CC[C@H](NC)[C@@](C)(Nc1c(Cl)c(-c2nc(N)ccc2C(F)(F)F)cc2nc(OC)nc(C)c12)C(C)C.
What is the InChIKey of (3S,4S)-3-N-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-methoxy-4-methylquinazolin-5-yl]-4-N,2,3-trimethylhexane-3,4-diamine;6-methylidene-1,2,3,5,7,8-hexahydropyrrolizine?
The InChIKey is KOTUPUCXOJWPIK-PCGCYPFDSA-N. The full InChI is InChI=1S/C25H32ClF3N6O.C8H13N/c1-8-17(31-6)24(5,12(2)3)35-22-19-13(4)32-23(36-7)33-16(19)11-14(20(22)26)21-15(25(27,28)29)9-10-18(30)34-21;1-7-5-8-3-2-4-9(8)6-7/h9-12,17,31,35H,8H2,1-7H3,(H2,30,34);8H,1-6H2/t17-,24-;/m0./s1.
What are the key properties of (3S,4S)-3-N-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-methoxy-4-methylquinazolin-5-yl]-4-N,2,3-trimethylhexane-3,4-diamine;6-methylidene-1,2,3,5,7,8-hexahydropyrrolizine?
(3S,4S)-3-N-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-methoxy-4-methylquinazolin-5-yl]-4-N,2,3-trimethylhexane-3,4-diamine;6-methylidene-1,2,3,5,7,8-hexahydropyrrolizine has a molecular weight of 648.22 g/mol, XLogP of 7.50, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-N-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-methoxy-4-methylquinazolin-5-yl]-4-N,2,3-trimethylhexane-3,4-diamine;6-methylidene-1,2,3,5,7,8-hexahydropyrrolizine is sourced from PubChem (CID 164875974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).