1-[(2R,3R)-3-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]-2-methylpyrrolidin-1-yl]prop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C34H36ClF3N6O2 — CID 172577694

IUPAC1-[(2R,3R)-3-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]-2-methylpyrrolidin-1-yl]prop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
SMILESC=CC(=O)N1CC[C@@H](N(C)c2nc(OC)nc3c(F)c(-c4cccc5ccc(F)c(Cl)c45)ncc23)[C@H]1C.FC1CC2CCCN2C1
InChIInChI=1S/C27H24ClF2N5O2.C7H12FN/c1-5-20(36)35-12-11-19(14(35)2)34(3)26-17-13-31-24(23(30)25(17)32-27(33-26)37-4)16-8-6-7-15-9-10-18(29)22(28)21(15)16;8-6-4-7-2-1-3-9(7)5-6/h5-10,13-14,19H,1,11-12H2,2-4H3;6-7H,1-5H2/t14-,19-;/m1./s1
InChIKeyKOKJOYFCEAWRJY-HNJSCFAESA-N
MW653.15 g/mol
LogP6.59
Rot. Bonds5

About 1-[(2R,3R)-3-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]-2-methylpyrrolidin-1-yl]prop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

1-[(2R,3R)-3-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]-2-methylpyrrolidin-1-yl]prop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 172577694) has the molecular formula C34H36ClF3N6O2 and a molecular weight of 653.15 g/mol. Its IUPAC name is 1-[(2R,3R)-3-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]-2-methylpyrrolidin-1-yl]prop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

Compound Name1-[(2R,3R)-3-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]-2-methylpyrrolidin-1-yl]prop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
PubChem CID172577694
Molecular FormulaC34H36ClF3N6O2
Molecular Weight653.15 g/mol
Exact Mass652.25
IUPAC Name1-[(2R,3R)-3-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]-2-methylpyrrolidin-1-yl]prop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
SMILESC=CC(=O)N1CC[C@@H](N(C)c2nc(OC)nc3c(F)c(-c4cccc5ccc(F)c(Cl)c45)ncc23)[C@H]1C.FC1CC2CCCN2C1
InChIInChI=1S/C27H24ClF2N5O2.C7H12FN/c1-5-20(36)35-12-11-19(14(35)2)34(3)26-17-13-31-24(23(30)25(17)32-27(33-26)37-4)16-8-6-7-15-9-10-18(29)22(28)21(15)16;8-6-4-7-2-1-3-9(7)5-6/h5-10,13-14,19H,1,11-12H2,2-4H3;6-7H,1-5H2/t14-,19-;/m1./s1
InChIKeyKOKJOYFCEAWRJY-HNJSCFAESA-N
XLogP6.59
TPSA74.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.15
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[(2R,3R)-3-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]-2-methylpyrrolidin-1-yl]prop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine with MolForge

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Related Compounds

1-[3-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]-2-methylpyrrolidin-1-yl]prop-2-en-1-one
CID 172577371
1-[3-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]-2-methylpyrrolidin-1-yl]prop-2-en-1-one;6-methylidene-1,2,3,5,7,8-hexahydropyrrolizine
CID 172577370
1-[(2R,3R)-3-[[7-(7,8-difluoronaphthalen-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]-2-methylpyrrolidin-1-yl]prop-2-en-1-one
CID 172577382
tert-butyl (4S)-3-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]-4-methylpyrrolidine-1-carboxylate;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 172577740
acetonitrile;(Z)-3-(azetidin-2-yl)-1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 172577087
acetonitrile;(E)-1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-[(2S)-2,6-dimethylmorpholin-4-yl]but-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 169128056
2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-[methyl-(2-methyl-1-prop-2-enoylpyrrolidin-3-yl)amino]pyrido[4,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile
CID 170594069
2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 154643911
1-[(2R,3R)-3-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]-2-methylpyrrolidin-1-yl]prop-2-en-1-one
CID 172577686
1-[(1R,5R)-6-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-propan-2-yloxypyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one
CID 155229579
acetonitrile;7-(8-ethyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxy-4-piperazin-1-ylpyrido[4,3-d]pyrimidine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 172577123
(Z)-1-[4-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoro-3-pyrimidin-2-ylprop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 170619112

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R)-3-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]-2-methylpyrrolidin-1-yl]prop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The IUPAC name of 1-[(2R,3R)-3-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]-2-methylpyrrolidin-1-yl]prop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 172577694) is 1-[(2R,3R)-3-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]-2-methylpyrrolidin-1-yl]prop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.
What is the SMILES notation for 1-[(2R,3R)-3-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]-2-methylpyrrolidin-1-yl]prop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The canonical SMILES for 1-[(2R,3R)-3-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]-2-methylpyrrolidin-1-yl]prop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is C=CC(=O)N1CC[C@@H](N(C)c2nc(OC)nc3c(F)c(-c4cccc5ccc(F)c(Cl)c45)ncc23)[C@H]1C.FC1CC2CCCN2C1.
What is the InChIKey of 1-[(2R,3R)-3-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]-2-methylpyrrolidin-1-yl]prop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The InChIKey is KOKJOYFCEAWRJY-HNJSCFAESA-N. The full InChI is InChI=1S/C27H24ClF2N5O2.C7H12FN/c1-5-20(36)35-12-11-19(14(35)2)34(3)26-17-13-31-24(23(30)25(17)32-27(33-26)37-4)16-8-6-7-15-9-10-18(29)22(28)21(15)16;8-6-4-7-2-1-3-9(7)5-6/h5-10,13-14,19H,1,11-12H2,2-4H3;6-7H,1-5H2/t14-,19-;/m1./s1.
What are the key properties of 1-[(2R,3R)-3-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]-2-methylpyrrolidin-1-yl]prop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
1-[(2R,3R)-3-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]-2-methylpyrrolidin-1-yl]prop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 653.15 g/mol, XLogP of 6.59, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R)-3-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]-2-methylpyrrolidin-1-yl]prop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 172577694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).