tert-butyl (3S)-4-[6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-tributylstannylquinazolin-4-yl]-3-methylpiperazine-1-carboxylate

C36H59ClFN5O3Sn — CID 150760516

IUPACtert-butyl (3S)-4-[6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-tributylstannylquinazolin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESCCCC[Sn](CCCC)(CCCC)c1c(Cl)cc2c(N3CCN(C(=O)OC(C)(C)C)C[C@@H]3C)nc(OC[C@@H]3CCCN3C)nc2c1F
InChIInChI=1S/C24H32ClFN5O3.3C4H9.Sn/c1-15-13-30(23(32)34-24(2,3)4)9-10-31(15)21-18-11-16(25)12-19(26)20(18)27-22(28-21)33-14-17-7-6-8-29(17)5;3*1-3-4-2;/h11,15,17H,6-10,13-14H2,1-5H3;3*1,3-4H2,2H3;/t15-,17-;;;;/m0..../s1
InChIKeyJXSUVBWLZRDBMM-FPLXQJAHSA-N
MW783.06 g/mol
LogP8.40
Rot. Bonds14

About tert-butyl (3S)-4-[6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-tributylstannylquinazolin-4-yl]-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-[6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-tributylstannylquinazolin-4-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 150760516) has the molecular formula C36H59ClFN5O3Sn and a molecular weight of 783.06 g/mol. Its IUPAC name is tert-butyl (3S)-4-[6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-tributylstannylquinazolin-4-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-tributylstannylquinazolin-4-yl]-3-methylpiperazine-1-carboxylate
PubChem CID150760516
Molecular FormulaC36H59ClFN5O3Sn
Molecular Weight783.06 g/mol
Exact Mass783.33
IUPAC Nametert-butyl (3S)-4-[6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-tributylstannylquinazolin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESCCCC[Sn](CCCC)(CCCC)c1c(Cl)cc2c(N3CCN(C(=O)OC(C)(C)C)C[C@@H]3C)nc(OC[C@@H]3CCCN3C)nc2c1F
InChIInChI=1S/C24H32ClFN5O3.3C4H9.Sn/c1-15-13-30(23(32)34-24(2,3)4)9-10-31(15)21-18-11-16(25)12-19(26)20(18)27-22(28-21)33-14-17-7-6-8-29(17)5;3*1-3-4-2;/h11,15,17H,6-10,13-14H2,1-5H3;3*1,3-4H2,2H3;/t15-,17-;;;;/m0..../s1
InChIKeyJXSUVBWLZRDBMM-FPLXQJAHSA-N
XLogP8.40
TPSA71.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.06
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-tributylstannylquinazolin-4-yl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-[6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-tributylstannylquinazolin-4-yl]-3-methylpiperazine-1-carboxylate (CID 150760516) is tert-butyl (3S)-4-[6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-tributylstannylquinazolin-4-yl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-[6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-tributylstannylquinazolin-4-yl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-tributylstannylquinazolin-4-yl]-3-methylpiperazine-1-carboxylate is CCCC[Sn](CCCC)(CCCC)c1c(Cl)cc2c(N3CCN(C(=O)OC(C)(C)C)C[C@@H]3C)nc(OC[C@@H]3CCCN3C)nc2c1F.
What is the InChIKey of tert-butyl (3S)-4-[6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-tributylstannylquinazolin-4-yl]-3-methylpiperazine-1-carboxylate?
The InChIKey is JXSUVBWLZRDBMM-FPLXQJAHSA-N. The full InChI is InChI=1S/C24H32ClFN5O3.3C4H9.Sn/c1-15-13-30(23(32)34-24(2,3)4)9-10-31(15)21-18-11-16(25)12-19(26)20(18)27-22(28-21)33-14-17-7-6-8-29(17)5;3*1-3-4-2;/h11,15,17H,6-10,13-14H2,1-5H3;3*1,3-4H2,2H3;/t15-,17-;;;;/m0..../s1.
What are the key properties of tert-butyl (3S)-4-[6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-tributylstannylquinazolin-4-yl]-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-[6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-tributylstannylquinazolin-4-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 783.06 g/mol, XLogP of 8.40, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-tributylstannylquinazolin-4-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 150760516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).