1-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidin-4-yl]-N-methylpiperidin-3-amine

C22H29ClF2N6O — CID 171783298

IUPAC1-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidin-4-yl]-N-methylpiperidin-3-amine
SMILESCNC1CCCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(Cl)nc(C)c23)C1
InChIInChI=1S/C22H29ClF2N6O/c1-13-16-18(17(25)19(23)27-13)28-21(29-20(16)30-7-3-5-15(11-30)26-2)32-12-22-6-4-8-31(22)10-14(24)9-22/h14-15,26H,3-12H2,1-2H3/t14-,15?,22+/m1/s1
InChIKeyLRXOSQARSGOWNF-HRYGMNRVSA-N
MW466.96 g/mol
LogP3.27
Rot. Bonds5

About 1-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidin-4-yl]-N-methylpiperidin-3-amine

1-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidin-4-yl]-N-methylpiperidin-3-amine (PubChem CID 171783298) has the molecular formula C22H29ClF2N6O and a molecular weight of 466.96 g/mol. Its IUPAC name is 1-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidin-4-yl]-N-methylpiperidin-3-amine.

Molecular Properties

Compound Name1-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidin-4-yl]-N-methylpiperidin-3-amine
PubChem CID171783298
Molecular FormulaC22H29ClF2N6O
Molecular Weight466.96 g/mol
Exact Mass466.21
IUPAC Name1-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidin-4-yl]-N-methylpiperidin-3-amine
SMILESCNC1CCCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(Cl)nc(C)c23)C1
InChIInChI=1S/C22H29ClF2N6O/c1-13-16-18(17(25)19(23)27-13)28-21(29-20(16)30-7-3-5-15(11-30)26-2)32-12-22-6-4-8-31(22)10-14(24)9-22/h14-15,26H,3-12H2,1-2H3/t14-,15?,22+/m1/s1
InChIKeyLRXOSQARSGOWNF-HRYGMNRVSA-N
XLogP3.27
TPSA66.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.96
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidin-4-yl]-N-methylpiperidin-3-amine with MolForge

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Related Compounds

4-(3-azabicyclo[3.2.0]heptan-3-yl)-7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidine
CID 171783337
4-[7-chloro-5-ethoxy-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepane
CID 176594350
(3S)-1-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol
CID 171783300
tert-butyl (1R,5S)-3-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 166069127
7-chloro-N-cyclopropyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxy-N-methylpyrido[4,3-d]pyrimidin-4-amine
CID 172508262
2-[4-[(1S,5R)-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]-5-methylpyrido[4,3-d]pyrimidin-7-yl]-3,4,5,6-tetrafluoroaniline
CID 166069123
(7S,8S)-12-chloro-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-5,9-dioxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene
CID 176612555
1-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]azepane-4-carbonitrile
CID 167468791
tert-butyl 3-[7-chloro-8-fluoro-2-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-[2-tri(propan-2-yl)silylethynyl]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 176613491
9-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-oxa-9-azaspiro[4.5]decane
CID 167468565
7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[1-(methoxymethyl)-3-azabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidine
CID 175977793
(4R,7R)-12-chloro-4-ethyl-9,9,13-trifluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene
CID 174149400

Frequently Asked Questions

What is the IUPAC name of 1-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidin-4-yl]-N-methylpiperidin-3-amine?
The IUPAC name of 1-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidin-4-yl]-N-methylpiperidin-3-amine (CID 171783298) is 1-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidin-4-yl]-N-methylpiperidin-3-amine.
What is the SMILES notation for 1-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidin-4-yl]-N-methylpiperidin-3-amine?
The canonical SMILES for 1-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidin-4-yl]-N-methylpiperidin-3-amine is CNC1CCCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(Cl)nc(C)c23)C1.
What is the InChIKey of 1-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidin-4-yl]-N-methylpiperidin-3-amine?
The InChIKey is LRXOSQARSGOWNF-HRYGMNRVSA-N. The full InChI is InChI=1S/C22H29ClF2N6O/c1-13-16-18(17(25)19(23)27-13)28-21(29-20(16)30-7-3-5-15(11-30)26-2)32-12-22-6-4-8-31(22)10-14(24)9-22/h14-15,26H,3-12H2,1-2H3/t14-,15?,22+/m1/s1.
What are the key properties of 1-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidin-4-yl]-N-methylpiperidin-3-amine?
1-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidin-4-yl]-N-methylpiperidin-3-amine has a molecular weight of 466.96 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidin-4-yl]-N-methylpiperidin-3-amine is sourced from PubChem (CID 171783298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).