tert-butyl 3-[[4-[2-[6-fluoro-2-methyl-5-[methylsulfonyl-(2-methyl-1,3-thiazol-4-yl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

C35H38FN7O5S2 — CID 135327763

IUPACtert-butyl 3-[[4-[2-[6-fluoro-2-methyl-5-[methylsulfonyl-(2-methyl-1,3-thiazol-4-yl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCc1nc(N(c2c(F)ccc3c(Oc4ncccc4-c4ccnc(NC5CCCN(C(=O)OC(C)(C)C)C5)n4)c(C)ccc23)S(C)(=O)=O)cs1
InChIInChI=1S/C35H38FN7O5S2/c1-21-11-12-24-25(13-14-27(36)30(24)43(50(6,45)46)29-20-49-22(2)39-29)31(21)47-32-26(10-7-16-37-32)28-15-17-38-33(41-28)40-23-9-8-18-42(19-23)34(44)48-35(3,4)5/h7,10-17,20,23H,8-9,18-19H2,1-6H3,(H,38,40,41)
InChIKeyODAHNNPYFJPSTR-UHFFFAOYSA-N
MW719.87 g/mol
LogP7.61
Rot. Bonds8

About tert-butyl 3-[[4-[2-[6-fluoro-2-methyl-5-[methylsulfonyl-(2-methyl-1,3-thiazol-4-yl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl 3-[[4-[2-[6-fluoro-2-methyl-5-[methylsulfonyl-(2-methyl-1,3-thiazol-4-yl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 135327763) has the molecular formula C35H38FN7O5S2 and a molecular weight of 719.87 g/mol. Its IUPAC name is tert-butyl 3-[[4-[2-[6-fluoro-2-methyl-5-[methylsulfonyl-(2-methyl-1,3-thiazol-4-yl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-[2-[6-fluoro-2-methyl-5-[methylsulfonyl-(2-methyl-1,3-thiazol-4-yl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID135327763
Molecular FormulaC35H38FN7O5S2
Molecular Weight719.87 g/mol
Exact Mass719.24
IUPAC Nametert-butyl 3-[[4-[2-[6-fluoro-2-methyl-5-[methylsulfonyl-(2-methyl-1,3-thiazol-4-yl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCc1nc(N(c2c(F)ccc3c(Oc4ncccc4-c4ccnc(NC5CCCN(C(=O)OC(C)(C)C)C5)n4)c(C)ccc23)S(C)(=O)=O)cs1
InChIInChI=1S/C35H38FN7O5S2/c1-21-11-12-24-25(13-14-27(36)30(24)43(50(6,45)46)29-20-49-22(2)39-29)31(21)47-32-26(10-7-16-37-32)28-15-17-38-33(41-28)40-23-9-8-18-42(19-23)34(44)48-35(3,4)5/h7,10-17,20,23H,8-9,18-19H2,1-6H3,(H,38,40,41)
InChIKeyODAHNNPYFJPSTR-UHFFFAOYSA-N
XLogP7.61
TPSA139.74 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500719.87
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 3-[[4-[2-[6-fluoro-2-methyl-5-[methylsulfonyl-(2-methyl-1,3-thiazol-4-yl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[2-[6-fluoro-2-methyl-5-[methylsulfonyl-(2-methyl-1,3-thiazol-4-yl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-[2-[6-fluoro-2-methyl-5-[methylsulfonyl-(2-methyl-1,3-thiazol-4-yl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 135327763) is tert-butyl 3-[[4-[2-[6-fluoro-2-methyl-5-[methylsulfonyl-(2-methyl-1,3-thiazol-4-yl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-[2-[6-fluoro-2-methyl-5-[methylsulfonyl-(2-methyl-1,3-thiazol-4-yl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-[2-[6-fluoro-2-methyl-5-[methylsulfonyl-(2-methyl-1,3-thiazol-4-yl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is Cc1nc(N(c2c(F)ccc3c(Oc4ncccc4-c4ccnc(NC5CCCN(C(=O)OC(C)(C)C)C5)n4)c(C)ccc23)S(C)(=O)=O)cs1.
What is the InChIKey of tert-butyl 3-[[4-[2-[6-fluoro-2-methyl-5-[methylsulfonyl-(2-methyl-1,3-thiazol-4-yl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is ODAHNNPYFJPSTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38FN7O5S2/c1-21-11-12-24-25(13-14-27(36)30(24)43(50(6,45)46)29-20-49-22(2)39-29)31(21)47-32-26(10-7-16-37-32)28-15-17-38-33(41-28)40-23-9-8-18-42(19-23)34(44)48-35(3,4)5/h7,10-17,20,23H,8-9,18-19H2,1-6H3,(H,38,40,41).
What are the key properties of tert-butyl 3-[[4-[2-[6-fluoro-2-methyl-5-[methylsulfonyl-(2-methyl-1,3-thiazol-4-yl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl 3-[[4-[2-[6-fluoro-2-methyl-5-[methylsulfonyl-(2-methyl-1,3-thiazol-4-yl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 719.87 g/mol, XLogP of 7.61, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-[2-[6-fluoro-2-methyl-5-[methylsulfonyl-(2-methyl-1,3-thiazol-4-yl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 135327763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).