tert-butyl 4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate;1-methylpyrrolidine

C33H39ClF2N6O3 — CID 154644016

IUPACtert-butyl 4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate;1-methylpyrrolidine
SMILESCN1CCCC1.COc1nc(N2CCN(C(=O)OC(C)(C)C)C(C)C2)c2cnc(-c3cccc4ccc(F)c(Cl)c34)c(F)c2n1
InChIInChI=1S/C28H28ClF2N5O3.C5H11N/c1-15-14-35(11-12-36(15)27(37)39-28(2,3)4)25-18-13-32-23(22(31)24(18)33-26(34-25)38-5)17-8-6-7-16-9-10-19(30)21(29)20(16)17;1-6-4-2-3-5-6/h6-10,13,15H,11-12,14H2,1-5H3;2-5H2,1H3
InChIKeyHEBXTBPJQJLRBM-UHFFFAOYSA-N
MW641.16 g/mol
LogP6.94
Rot. Bonds3

About tert-butyl 4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate;1-methylpyrrolidine

tert-butyl 4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate;1-methylpyrrolidine (PubChem CID 154644016) has the molecular formula C33H39ClF2N6O3 and a molecular weight of 641.16 g/mol. Its IUPAC name is tert-butyl 4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate;1-methylpyrrolidine.

Molecular Properties

Compound Nametert-butyl 4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate;1-methylpyrrolidine
PubChem CID154644016
Molecular FormulaC33H39ClF2N6O3
Molecular Weight641.16 g/mol
Exact Mass640.27
IUPAC Nametert-butyl 4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate;1-methylpyrrolidine
SMILESCN1CCCC1.COc1nc(N2CCN(C(=O)OC(C)(C)C)C(C)C2)c2cnc(-c3cccc4ccc(F)c(Cl)c34)c(F)c2n1
InChIInChI=1S/C28H28ClF2N5O3.C5H11N/c1-15-14-35(11-12-36(15)27(37)39-28(2,3)4)25-18-13-32-23(22(31)24(18)33-26(34-25)38-5)17-8-6-7-16-9-10-19(30)21(29)20(16)17;1-6-4-2-3-5-6/h6-10,13,15H,11-12,14H2,1-5H3;2-5H2,1H3
InChIKeyHEBXTBPJQJLRBM-UHFFFAOYSA-N
XLogP6.94
TPSA83.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.16
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate;1-methylpyrrolidine with MolForge

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Related Compounds

tert-butyl 4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;1-methylpyrrolidine
CID 154644133
acetonitrile;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;1-methylpyrrolidine
CID 154644256
tert-butyl (2R,5S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 154644346
tert-butyl (2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-1-ethylazetidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
CID 155630087
tert-butyl (2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
CID 155630003
tert-butyl (2R)-4-[2-(azetidin-1-yl)-7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
CID 155629947
tert-butyl (2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[(3-methoxy-1,2-dimethylazetidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
CID 155630214
(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
CID 155211217
4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
CID 155211219
tert-butyl (1R,5S)-3-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 156645530
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
tert-butyl (2R)-4-[7-(7,8-difluoronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
CID 155630051

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate;1-methylpyrrolidine?
The IUPAC name of tert-butyl 4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate;1-methylpyrrolidine (CID 154644016) is tert-butyl 4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate;1-methylpyrrolidine.
What is the SMILES notation for tert-butyl 4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate;1-methylpyrrolidine?
The canonical SMILES for tert-butyl 4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate;1-methylpyrrolidine is CN1CCCC1.COc1nc(N2CCN(C(=O)OC(C)(C)C)C(C)C2)c2cnc(-c3cccc4ccc(F)c(Cl)c34)c(F)c2n1.
What is the InChIKey of tert-butyl 4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate;1-methylpyrrolidine?
The InChIKey is HEBXTBPJQJLRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF2N5O3.C5H11N/c1-15-14-35(11-12-36(15)27(37)39-28(2,3)4)25-18-13-32-23(22(31)24(18)33-26(34-25)38-5)17-8-6-7-16-9-10-19(30)21(29)20(16)17;1-6-4-2-3-5-6/h6-10,13,15H,11-12,14H2,1-5H3;2-5H2,1H3.
What are the key properties of tert-butyl 4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate;1-methylpyrrolidine?
tert-butyl 4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate;1-methylpyrrolidine has a molecular weight of 641.16 g/mol, XLogP of 6.94, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate;1-methylpyrrolidine is sourced from PubChem (CID 154644016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).