tert-butyl (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate

C34H35ClF3N7O3 — CID 154643882

IUPACtert-butyl (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
SMILESCN1CC[C@H](F)[C@H]1COc1nc(N2CCN(C(=O)OC(C)(C)C)[C@@H](CC#N)C2)c2cnc(-c3cccc4ccc(F)c(Cl)c34)c(F)c2n1
InChIInChI=1S/C34H35ClF3N7O3/c1-34(2,3)48-33(46)45-15-14-44(17-20(45)10-12-39)31-22-16-40-29(21-7-5-6-19-8-9-24(37)27(35)26(19)21)28(38)30(22)41-32(42-31)47-18-25-23(36)11-13-43(25)4/h5-9,16,20,23,25H,10-11,13-15,17-18H2,1-4H3/t20-,23-,25+/m0/s1
InChIKeyIKABXWWHRULUSF-GRYUFTJMSA-N
MW682.15 g/mol
LogP6.54
Rot. Bonds6

About tert-butyl (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate

tert-butyl (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate (PubChem CID 154643882) has the molecular formula C34H35ClF3N7O3 and a molecular weight of 682.15 g/mol. Its IUPAC name is tert-butyl (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
PubChem CID154643882
Molecular FormulaC34H35ClF3N7O3
Molecular Weight682.15 g/mol
Exact Mass681.24
IUPAC Nametert-butyl (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
SMILESCN1CC[C@H](F)[C@H]1COc1nc(N2CCN(C(=O)OC(C)(C)C)[C@@H](CC#N)C2)c2cnc(-c3cccc4ccc(F)c(Cl)c34)c(F)c2n1
InChIInChI=1S/C34H35ClF3N7O3/c1-34(2,3)48-33(46)45-15-14-44(17-20(45)10-12-39)31-22-16-40-29(21-7-5-6-19-8-9-24(37)27(35)26(19)21)28(38)30(22)41-32(42-31)47-18-25-23(36)11-13-43(25)4/h5-9,16,20,23,25H,10-11,13-15,17-18H2,1-4H3/t20-,23-,25+/m0/s1
InChIKeyIKABXWWHRULUSF-GRYUFTJMSA-N
XLogP6.54
TPSA107.71 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.15
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate with MolForge

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Related Compounds

Adagrasib
CID 138611145
7-(8-chloronaphthalen-1-yl)-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-4-(piperazin-1-yl)pyrido[4,3-d]pyrimidine
CID 155233433
US11453683, Example 98
CID 156124869
US11453683, Example 445
CID 156117322
US11453683, Example 444
CID 156117324
US11453683, Example 443
CID 156117474
US11453683, Example 115
CID 156124688
US20230279025, Example 117
CID 156124689
US11453683, Example 176
CID 156124709
US11453683, Example 351
CID 156124735
US11453683, Example 352
CID 156124741
US11453683, Example 405
CID 156124750

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate (CID 154643882) is tert-butyl (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate is CN1CC[C@H](F)[C@H]1COc1nc(N2CCN(C(=O)OC(C)(C)C)[C@@H](CC#N)C2)c2cnc(-c3cccc4ccc(F)c(Cl)c34)c(F)c2n1.
What is the InChIKey of tert-butyl (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?
The InChIKey is IKABXWWHRULUSF-GRYUFTJMSA-N. The full InChI is InChI=1S/C34H35ClF3N7O3/c1-34(2,3)48-33(46)45-15-14-44(17-20(45)10-12-39)31-22-16-40-29(21-7-5-6-19-8-9-24(37)27(35)26(19)21)28(38)30(22)41-32(42-31)47-18-25-23(36)11-13-43(25)4/h5-9,16,20,23,25H,10-11,13-15,17-18H2,1-4H3/t20-,23-,25+/m0/s1.
What are the key properties of tert-butyl (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?
tert-butyl (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate has a molecular weight of 682.15 g/mol, XLogP of 6.54, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate is sourced from PubChem (CID 154643882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).