tert-butyl 4-[(2R)-7-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate

C30H39ClFN7O5S — CID 138597170

IUPACtert-butyl 4-[(2R)-7-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate
SMILESCC(C)S(=O)(=O)c1nn(C)cc1Nc1nc(Nc2cc(F)c(C3CCN(C(=O)OC(C)(C)C)CC3)c3c2O[C@H](C)C3)ncc1Cl
InChIInChI=1S/C30H39ClFN7O5S/c1-16(2)45(41,42)27-23(15-38(7)37-27)34-26-20(31)14-33-28(36-26)35-22-13-21(32)24(19-12-17(3)43-25(19)22)18-8-10-39(11-9-18)29(40)44-30(4,5)6/h13-18H,8-12H2,1-7H3,(H2,33,34,35,36)/t17-/m1/s1
InChIKeyIQCGKBJCBFDHRC-QGZVFWFLSA-N
MW664.20 g/mol
LogP6.11
Rot. Bonds7

About tert-butyl 4-[(2R)-7-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate

tert-butyl 4-[(2R)-7-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate (PubChem CID 138597170) has the molecular formula C30H39ClFN7O5S and a molecular weight of 664.20 g/mol. Its IUPAC name is tert-butyl 4-[(2R)-7-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2R)-7-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate
PubChem CID138597170
Molecular FormulaC30H39ClFN7O5S
Molecular Weight664.20 g/mol
Exact Mass663.24
IUPAC Nametert-butyl 4-[(2R)-7-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate
SMILESCC(C)S(=O)(=O)c1nn(C)cc1Nc1nc(Nc2cc(F)c(C3CCN(C(=O)OC(C)(C)C)CC3)c3c2O[C@H](C)C3)ncc1Cl
InChIInChI=1S/C30H39ClFN7O5S/c1-16(2)45(41,42)27-23(15-38(7)37-27)34-26-20(31)14-33-28(36-26)35-22-13-21(32)24(19-12-17(3)43-25(19)22)18-8-10-39(11-9-18)29(40)44-30(4,5)6/h13-18H,8-12H2,1-7H3,(H2,33,34,35,36)/t17-/m1/s1
InChIKeyIQCGKBJCBFDHRC-QGZVFWFLSA-N
XLogP6.11
TPSA140.57 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500664.20
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 4-[(2R)-7-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2R)-7-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2R)-7-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate (CID 138597170) is tert-butyl 4-[(2R)-7-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2R)-7-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2R)-7-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate is CC(C)S(=O)(=O)c1nn(C)cc1Nc1nc(Nc2cc(F)c(C3CCN(C(=O)OC(C)(C)C)CC3)c3c2O[C@H](C)C3)ncc1Cl.
What is the InChIKey of tert-butyl 4-[(2R)-7-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate?
The InChIKey is IQCGKBJCBFDHRC-QGZVFWFLSA-N. The full InChI is InChI=1S/C30H39ClFN7O5S/c1-16(2)45(41,42)27-23(15-38(7)37-27)34-26-20(31)14-33-28(36-26)35-22-13-21(32)24(19-12-17(3)43-25(19)22)18-8-10-39(11-9-18)29(40)44-30(4,5)6/h13-18H,8-12H2,1-7H3,(H2,33,34,35,36)/t17-/m1/s1.
What are the key properties of tert-butyl 4-[(2R)-7-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate?
tert-butyl 4-[(2R)-7-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate has a molecular weight of 664.20 g/mol, XLogP of 6.11, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2R)-7-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 138597170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).