tert-butyl (3S,4R)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate

C30H41FN6O5 — CID 118883683

IUPACtert-butyl (3S,4R)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate
SMILESCNCC(O)COc1cccc(-c2nc(N[C@@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3F)c(C)c(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C30H41FN6O5/c1-17-26(25-18(2)36-42-19(25)3)34-28(20-9-8-10-22(13-20)40-16-21(38)14-32-7)35-27(17)33-24-11-12-37(15-23(24)31)29(39)41-30(4,5)6/h8-10,13,21,23-24,32,38H,11-12,14-16H2,1-7H3,(H,33,34,35)/t21?,23-,24+/m0/s1
InChIKeyFJNRBCPKTQKSQF-RPFBHVFUSA-N
MW584.69 g/mol
LogP4.44
Rot. Bonds9

About tert-butyl (3S,4R)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate

tert-butyl (3S,4R)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate (PubChem CID 118883683) has the molecular formula C30H41FN6O5 and a molecular weight of 584.69 g/mol. Its IUPAC name is tert-butyl (3S,4R)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate
PubChem CID118883683
Molecular FormulaC30H41FN6O5
Molecular Weight584.69 g/mol
Exact Mass584.31
IUPAC Nametert-butyl (3S,4R)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate
SMILESCNCC(O)COc1cccc(-c2nc(N[C@@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3F)c(C)c(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C30H41FN6O5/c1-17-26(25-18(2)36-42-19(25)3)34-28(20-9-8-10-22(13-20)40-16-21(38)14-32-7)35-27(17)33-24-11-12-37(15-23(24)31)29(39)41-30(4,5)6/h8-10,13,21,23-24,32,38H,11-12,14-16H2,1-7H3,(H,33,34,35)/t21?,23-,24+/m0/s1
InChIKeyFJNRBCPKTQKSQF-RPFBHVFUSA-N
XLogP4.44
TPSA134.87 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.69
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (3S,4R)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate (CID 118883683) is tert-butyl (3S,4R)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate is CNCC(O)COc1cccc(-c2nc(N[C@@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3F)c(C)c(-c3c(C)noc3C)n2)c1.
What is the InChIKey of tert-butyl (3S,4R)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate?
The InChIKey is FJNRBCPKTQKSQF-RPFBHVFUSA-N. The full InChI is InChI=1S/C30H41FN6O5/c1-17-26(25-18(2)36-42-19(25)3)34-28(20-9-8-10-22(13-20)40-16-21(38)14-32-7)35-27(17)33-24-11-12-37(15-23(24)31)29(39)41-30(4,5)6/h8-10,13,21,23-24,32,38H,11-12,14-16H2,1-7H3,(H,33,34,35)/t21?,23-,24+/m0/s1.
What are the key properties of tert-butyl (3S,4R)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate?
tert-butyl (3S,4R)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate has a molecular weight of 584.69 g/mol, XLogP of 4.44, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 118883683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).