7-[2-chloro-5-(1-fluoroethyl)phenyl]-8-fluoro-2-methoxy-N-methylpyrido[4,3-d]pyrimidin-4-amine;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine;1-(3-methylpyrrolidin-1-yl)prop-2-en-1-one

C33H42ClF3N6O2 — CID 170704567

IUPAC7-[2-chloro-5-(1-fluoroethyl)phenyl]-8-fluoro-2-methoxy-N-methylpyrido[4,3-d]pyrimidin-4-amine;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine;1-(3-methylpyrrolidin-1-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCC(C)C1.CC12CCCN1CC(F)C2.CNc1nc(OC)nc2c(F)c(-c3cc(C(C)F)ccc3Cl)ncc12
InChIInChI=1S/C17H15ClF2N4O.C8H14FN.C8H13NO/c1-8(19)9-4-5-12(18)10(6-9)14-13(20)15-11(7-22-14)16(21-2)24-17(23-15)25-3;1-8-3-2-4-10(8)6-7(9)5-8;1-3-8(10)9-5-4-7(2)6-9/h4-8H,1-3H3,(H,21,23,24);7H,2-6H2,1H3;3,7H,1,4-6H2,2H3
InChIKeyXJFOJXUJMRDQGE-UHFFFAOYSA-N
MW647.19 g/mol
LogP7.19
Rot. Bonds5

About 7-[2-chloro-5-(1-fluoroethyl)phenyl]-8-fluoro-2-methoxy-N-methylpyrido[4,3-d]pyrimidin-4-amine;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine;1-(3-methylpyrrolidin-1-yl)prop-2-en-1-one

7-[2-chloro-5-(1-fluoroethyl)phenyl]-8-fluoro-2-methoxy-N-methylpyrido[4,3-d]pyrimidin-4-amine;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine;1-(3-methylpyrrolidin-1-yl)prop-2-en-1-one (PubChem CID 170704567) has the molecular formula C33H42ClF3N6O2 and a molecular weight of 647.19 g/mol. Its IUPAC name is 7-[2-chloro-5-(1-fluoroethyl)phenyl]-8-fluoro-2-methoxy-N-methylpyrido[4,3-d]pyrimidin-4-amine;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine;1-(3-methylpyrrolidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name7-[2-chloro-5-(1-fluoroethyl)phenyl]-8-fluoro-2-methoxy-N-methylpyrido[4,3-d]pyrimidin-4-amine;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine;1-(3-methylpyrrolidin-1-yl)prop-2-en-1-one
PubChem CID170704567
Molecular FormulaC33H42ClF3N6O2
Molecular Weight647.19 g/mol
Exact Mass646.30
IUPAC Name7-[2-chloro-5-(1-fluoroethyl)phenyl]-8-fluoro-2-methoxy-N-methylpyrido[4,3-d]pyrimidin-4-amine;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine;1-(3-methylpyrrolidin-1-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCC(C)C1.CC12CCCN1CC(F)C2.CNc1nc(OC)nc2c(F)c(-c3cc(C(C)F)ccc3Cl)ncc12
InChIInChI=1S/C17H15ClF2N4O.C8H14FN.C8H13NO/c1-8(19)9-4-5-12(18)10(6-9)14-13(20)15-11(7-22-14)16(21-2)24-17(23-15)25-3;1-8-3-2-4-10(8)6-7(9)5-8;1-3-8(10)9-5-4-7(2)6-9/h4-8H,1-3H3,(H,21,23,24);7H,2-6H2,1H3;3,7H,1,4-6H2,2H3
InChIKeyXJFOJXUJMRDQGE-UHFFFAOYSA-N
XLogP7.19
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.19
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 7-[2-chloro-5-(1-fluoroethyl)phenyl]-8-fluoro-2-methoxy-N-methylpyrido[4,3-d]pyrimidin-4-amine;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine;1-(3-methylpyrrolidin-1-yl)prop-2-en-1-one with MolForge

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Related Compounds

7-[2-chloro-5-(1-fluoroethyl)phenyl]-8-fluoro-2-methoxy-N-methylpyrido[4,3-d]pyrimidin-4-amine
CID 170704568
1-[3-[[7-(4-cyclopropyl-5-methyl-3-pyridinyl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine
CID 170704154
1-[3-[[7-(5-chloro-6-methyl-1H-indazol-4-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one;2,8-dimethyl-1,2,3,5,6,7-hexahydropyrrolizine
CID 170704282
5-ethynyl-6-fluoro-4-[8-fluoro-2-methoxy-5-(methylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;(2R)-2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine;methoxycyclopropane
CID 172607232
1-[(3R,4R)-3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]-4-methylpyrrolidin-1-yl]prop-2-en-1-one
CID 175664103
1-[(3R)-3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]piperidin-1-yl]prop-2-en-1-one
CID 175664136
1-[(2R)-4-[7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-methylpiperidin-1-yl]prop-2-en-1-one
CID 172546847
1-[3-[[7-(2-cyclopropyl-5-hydroxy-3-methylphenyl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one
CID 170704389
2-fluoro-5-azaspiro[3.4]octane;1-[3-[[8-fluoro-7-(4-fluoro-2-propan-2-yl-3-sulfanylphenyl)-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one
CID 170594167
1-[(1S,5R)-3-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
CID 172546829
1-[3-[[7-(4-cyclopropyl-5-methyl-3-pyridinyl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one
CID 170704155
1-[4-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2,2-dihydroxyethanone
CID 170362391

Frequently Asked Questions

What is the IUPAC name of 7-[2-chloro-5-(1-fluoroethyl)phenyl]-8-fluoro-2-methoxy-N-methylpyrido[4,3-d]pyrimidin-4-amine;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine;1-(3-methylpyrrolidin-1-yl)prop-2-en-1-one?
The IUPAC name of 7-[2-chloro-5-(1-fluoroethyl)phenyl]-8-fluoro-2-methoxy-N-methylpyrido[4,3-d]pyrimidin-4-amine;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine;1-(3-methylpyrrolidin-1-yl)prop-2-en-1-one (CID 170704567) is 7-[2-chloro-5-(1-fluoroethyl)phenyl]-8-fluoro-2-methoxy-N-methylpyrido[4,3-d]pyrimidin-4-amine;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine;1-(3-methylpyrrolidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for 7-[2-chloro-5-(1-fluoroethyl)phenyl]-8-fluoro-2-methoxy-N-methylpyrido[4,3-d]pyrimidin-4-amine;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine;1-(3-methylpyrrolidin-1-yl)prop-2-en-1-one?
The canonical SMILES for 7-[2-chloro-5-(1-fluoroethyl)phenyl]-8-fluoro-2-methoxy-N-methylpyrido[4,3-d]pyrimidin-4-amine;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine;1-(3-methylpyrrolidin-1-yl)prop-2-en-1-one is C=CC(=O)N1CCC(C)C1.CC12CCCN1CC(F)C2.CNc1nc(OC)nc2c(F)c(-c3cc(C(C)F)ccc3Cl)ncc12.
What is the InChIKey of 7-[2-chloro-5-(1-fluoroethyl)phenyl]-8-fluoro-2-methoxy-N-methylpyrido[4,3-d]pyrimidin-4-amine;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine;1-(3-methylpyrrolidin-1-yl)prop-2-en-1-one?
The InChIKey is XJFOJXUJMRDQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF2N4O.C8H14FN.C8H13NO/c1-8(19)9-4-5-12(18)10(6-9)14-13(20)15-11(7-22-14)16(21-2)24-17(23-15)25-3;1-8-3-2-4-10(8)6-7(9)5-8;1-3-8(10)9-5-4-7(2)6-9/h4-8H,1-3H3,(H,21,23,24);7H,2-6H2,1H3;3,7H,1,4-6H2,2H3.
What are the key properties of 7-[2-chloro-5-(1-fluoroethyl)phenyl]-8-fluoro-2-methoxy-N-methylpyrido[4,3-d]pyrimidin-4-amine;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine;1-(3-methylpyrrolidin-1-yl)prop-2-en-1-one?
7-[2-chloro-5-(1-fluoroethyl)phenyl]-8-fluoro-2-methoxy-N-methylpyrido[4,3-d]pyrimidin-4-amine;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine;1-(3-methylpyrrolidin-1-yl)prop-2-en-1-one has a molecular weight of 647.19 g/mol, XLogP of 7.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-chloro-5-(1-fluoroethyl)phenyl]-8-fluoro-2-methoxy-N-methylpyrido[4,3-d]pyrimidin-4-amine;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine;1-(3-methylpyrrolidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 170704567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).