tert-butyl (1S)-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-6-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-carboxylate

C29H30ClFN6O2S — CID 155124727

IUPACtert-butyl (1S)-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-6-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1c2cc(F)ccc2CC12CCN(c1ncc(Sc3ccnc(N)c3Cl)c3nccn13)CC2
InChIInChI=1S/C29H30ClFN6O2S/c1-28(2,3)39-26(38)22-19-14-18(31)5-4-17(19)15-29(22)7-11-36(12-8-29)27-35-16-21(25-34-10-13-37(25)27)40-20-6-9-33-24(32)23(20)30/h4-6,9-10,13-14,16,22H,7-8,11-12,15H2,1-3H3,(H2,32,33)/t22-/m0/s1
InChIKeyVIULSVVAHOHUAE-QFIPXVFZSA-N
MW581.12 g/mol
LogP5.92
Rot. Bonds4

About tert-butyl (1S)-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-6-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-carboxylate

tert-butyl (1S)-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-6-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-carboxylate (PubChem CID 155124727) has the molecular formula C29H30ClFN6O2S and a molecular weight of 581.12 g/mol. Its IUPAC name is tert-butyl (1S)-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-6-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S)-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-6-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-carboxylate
PubChem CID155124727
Molecular FormulaC29H30ClFN6O2S
Molecular Weight581.12 g/mol
Exact Mass580.18
IUPAC Nametert-butyl (1S)-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-6-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1c2cc(F)ccc2CC12CCN(c1ncc(Sc3ccnc(N)c3Cl)c3nccn13)CC2
InChIInChI=1S/C29H30ClFN6O2S/c1-28(2,3)39-26(38)22-19-14-18(31)5-4-17(19)15-29(22)7-11-36(12-8-29)27-35-16-21(25-34-10-13-37(25)27)40-20-6-9-33-24(32)23(20)30/h4-6,9-10,13-14,16,22H,7-8,11-12,15H2,1-3H3,(H2,32,33)/t22-/m0/s1
InChIKeyVIULSVVAHOHUAE-QFIPXVFZSA-N
XLogP5.92
TPSA98.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.12
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl (1S)-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-6-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S)-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-6-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-carboxylate?
The IUPAC name of tert-butyl (1S)-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-6-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-carboxylate (CID 155124727) is tert-butyl (1S)-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-6-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-carboxylate.
What is the SMILES notation for tert-butyl (1S)-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-6-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-carboxylate?
The canonical SMILES for tert-butyl (1S)-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-6-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-carboxylate is CC(C)(C)OC(=O)[C@@H]1c2cc(F)ccc2CC12CCN(c1ncc(Sc3ccnc(N)c3Cl)c3nccn13)CC2.
What is the InChIKey of tert-butyl (1S)-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-6-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-carboxylate?
The InChIKey is VIULSVVAHOHUAE-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H30ClFN6O2S/c1-28(2,3)39-26(38)22-19-14-18(31)5-4-17(19)15-29(22)7-11-36(12-8-29)27-35-16-21(25-34-10-13-37(25)27)40-20-6-9-33-24(32)23(20)30/h4-6,9-10,13-14,16,22H,7-8,11-12,15H2,1-3H3,(H2,32,33)/t22-/m0/s1.
What are the key properties of tert-butyl (1S)-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-6-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-carboxylate?
tert-butyl (1S)-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-6-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-carboxylate has a molecular weight of 581.12 g/mol, XLogP of 5.92, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S)-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-6-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-carboxylate is sourced from PubChem (CID 155124727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).