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

C34H39ClF2N6O3 — CID 154643830

IUPACtert-butyl 4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCC(C)N1CCC[C@H]1COc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cnc(-c3cccc4ccc(F)c(Cl)c34)c(F)c2n1
InChIInChI=1S/C34H39ClF2N6O3/c1-20(2)43-13-7-9-22(43)19-45-32-39-30-24(31(40-32)41-14-16-42(17-15-41)33(44)46-34(3,4)5)18-38-29(28(30)37)23-10-6-8-21-11-12-25(36)27(35)26(21)23/h6,8,10-12,18,20,22H,7,9,13-17,19H2,1-5H3/t22-/m0/s1
InChIKeyQAHILFZOLLZQOI-QFIPXVFZSA-N
MW653.17 g/mol
LogP7.09
Rot. Bonds6

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

tert-butyl 4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 154643830) has the molecular formula C34H39ClF2N6O3 and a molecular weight of 653.17 g/mol. Its IUPAC name is tert-butyl 4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID154643830
Molecular FormulaC34H39ClF2N6O3
Molecular Weight653.17 g/mol
Exact Mass652.27
IUPAC Nametert-butyl 4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCC(C)N1CCC[C@H]1COc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cnc(-c3cccc4ccc(F)c(Cl)c34)c(F)c2n1
InChIInChI=1S/C34H39ClF2N6O3/c1-20(2)43-13-7-9-22(43)19-45-32-39-30-24(31(40-32)41-14-16-42(17-15-41)33(44)46-34(3,4)5)18-38-29(28(30)37)23-10-6-8-21-11-12-25(36)27(35)26(21)23/h6,8,10-12,18,20,22H,7,9,13-17,19H2,1-5H3/t22-/m0/s1
InChIKeyQAHILFZOLLZQOI-QFIPXVFZSA-N
XLogP7.09
TPSA83.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.17
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

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
7-(8-chloronaphthalen-1-yl)-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine
CID 156117468
US11453683, Example 33
CID 156124826
US11453683, Example 98
CID 156124869
US11236068, Example 67a
CID 146624922
US11453683, Example 445
CID 156117322
US11453683, Example 444
CID 156117324
US11453683, Example 443
CID 156117474
US11453683, Example 115
CID 156124688
US11453683, Example 175
CID 156124700
US11453683, Example 177
CID 156124701
US11453683, Example 176
CID 156124709

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 154643830) is tert-butyl 4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate is CC(C)N1CCC[C@H]1COc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)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-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is QAHILFZOLLZQOI-QFIPXVFZSA-N. The full InChI is InChI=1S/C34H39ClF2N6O3/c1-20(2)43-13-7-9-22(43)19-45-32-39-30-24(31(40-32)41-14-16-42(17-15-41)33(44)46-34(3,4)5)18-38-29(28(30)37)23-10-6-8-21-11-12-25(36)27(35)26(21)23/h6,8,10-12,18,20,22H,7,9,13-17,19H2,1-5H3/t22-/m0/s1.
What are the key properties of tert-butyl 4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 653.17 g/mol, XLogP of 7.09, 6 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-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 154643830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).