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

C38H43F3N6O3 — CID 172577740

IUPACtert-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
SMILESC#Cc1c(F)ccc2cccc(-c3ncc4c(N(C)C5CN(C(=O)OC(C)(C)C)C[C@@H]5C)nc(OC)nc4c3F)c12.FC1CC2CCCN2C1
InChIInChI=1S/C31H31F2N5O3.C7H12FN/c1-8-19-22(32)13-12-18-10-9-11-20(24(18)19)26-25(33)27-21(14-34-26)28(36-29(35-27)40-7)37(6)23-16-38(15-17(23)2)30(39)41-31(3,4)5;8-6-4-7-2-1-3-9(7)5-6/h1,9-14,17,23H,15-16H2,2-7H3;6-7H,1-5H2/t17-,23?;/m0./s1
InChIKeyCDODVZUPEQXIQD-NTRPNQSFSA-N
MW688.80 g/mol
LogP7.00
Rot. Bonds4

About 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

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 (PubChem CID 172577740) has the molecular formula C38H43F3N6O3 and a molecular weight of 688.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID172577740
Molecular FormulaC38H43F3N6O3
Molecular Weight688.80 g/mol
Exact Mass688.33
IUPAC Nametert-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
SMILESC#Cc1c(F)ccc2cccc(-c3ncc4c(N(C)C5CN(C(=O)OC(C)(C)C)C[C@@H]5C)nc(OC)nc4c3F)c12.FC1CC2CCCN2C1
InChIInChI=1S/C31H31F2N5O3.C7H12FN/c1-8-19-22(32)13-12-18-10-9-11-20(24(18)19)26-25(33)27-21(14-34-26)28(36-29(35-27)40-7)37(6)23-16-38(15-17(23)2)30(39)41-31(3,4)5;8-6-4-7-2-1-3-9(7)5-6/h1,9-14,17,23H,15-16H2,2-7H3;6-7H,1-5H2/t17-,23?;/m0./s1
InChIKeyCDODVZUPEQXIQD-NTRPNQSFSA-N
XLogP7.00
TPSA83.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.80
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(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
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
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-[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-[(3S,4S)-3-[[7-(8-ethynyl-7-fluoronaphthalen-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 172577379
tert-butyl 3-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]oxy-2-methylpyrrolidine-1-carboxylate
CID 172577286
tert-butyl 12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-methoxy-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate;ethane;2,3,5,6,7,8-hexahydro-1H-pyrrolizine;trifluoromethanol
CID 169256003
5-ethynyl-6-fluoro-4-[8-fluoro-2-methoxy-4-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 170957034
4-[4-(butylamino)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;cyclopropane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 176951148
(Z)-1-[4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 170619092
(Z)-1-[4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoro-3-pyridazin-3-ylprop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 170618933
(Z)-1-[4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoro-3-pyridazin-3-ylprop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 170618909

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#Cc1c(F)ccc2cccc(-c3ncc4c(N(C)C5CN(C(=O)OC(C)(C)C)C[C@@H]5C)nc(OC)nc4c3F)c12.FC1CC2CCCN2C1.
What is the InChIKey of 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?
The InChIKey is CDODVZUPEQXIQD-NTRPNQSFSA-N. The full InChI is InChI=1S/C31H31F2N5O3.C7H12FN/c1-8-19-22(32)13-12-18-10-9-11-20(24(18)19)26-25(33)27-21(14-34-26)28(36-29(35-27)40-7)37(6)23-16-38(15-17(23)2)30(39)41-31(3,4)5;8-6-4-7-2-1-3-9(7)5-6/h1,9-14,17,23H,15-16H2,2-7H3;6-7H,1-5H2/t17-,23?;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 688.80 g/mol, XLogP of 7.00, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172577740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).