tert-butyl 4-[2-cyano-4-[6-[[6-methoxy-5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate

C35H42F2N8O5 — CID 138571315

IUPACtert-butyl 4-[2-cyano-4-[6-[[6-methoxy-5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate
SMILESCOc1nc(Nc2cc(-c3ccc(OC4CCN(C(=O)OC(C)(C)C)CC4(F)F)c(C#N)c3)ncn2)ccc1N1CCN(C2COC2)C[C@@H]1C
InChIInChI=1S/C35H42F2N8O5/c1-22-17-43(25-18-48-19-25)12-13-45(22)27-7-9-30(42-32(27)47-5)41-31-15-26(39-21-40-31)23-6-8-28(24(14-23)16-38)49-29-10-11-44(20-35(29,36)37)33(46)50-34(2,3)4/h6-9,14-15,21-22,25,29H,10-13,17-20H2,1-5H3,(H,39,40,41,42)/t22-,29?/m0/s1
InChIKeyIFZAGDKGLFWMIY-RBQQCVMASA-N
MW692.77 g/mol
LogP5.10
Rot. Bonds8

About tert-butyl 4-[2-cyano-4-[6-[[6-methoxy-5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate

tert-butyl 4-[2-cyano-4-[6-[[6-methoxy-5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate (PubChem CID 138571315) has the molecular formula C35H42F2N8O5 and a molecular weight of 692.77 g/mol. Its IUPAC name is tert-butyl 4-[2-cyano-4-[6-[[6-methoxy-5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-cyano-4-[6-[[6-methoxy-5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate
PubChem CID138571315
Molecular FormulaC35H42F2N8O5
Molecular Weight692.77 g/mol
Exact Mass692.32
IUPAC Nametert-butyl 4-[2-cyano-4-[6-[[6-methoxy-5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate
SMILESCOc1nc(Nc2cc(-c3ccc(OC4CCN(C(=O)OC(C)(C)C)CC4(F)F)c(C#N)c3)ncn2)ccc1N1CCN(C2COC2)C[C@@H]1C
InChIInChI=1S/C35H42F2N8O5/c1-22-17-43(25-18-48-19-25)12-13-45(22)27-7-9-30(42-32(27)47-5)41-31-15-26(39-21-40-31)23-6-8-28(24(14-23)16-38)49-29-10-11-44(20-35(29,36)37)33(46)50-34(2,3)4/h6-9,14-15,21-22,25,29H,10-13,17-20H2,1-5H3,(H,39,40,41,42)/t22-,29?/m0/s1
InChIKeyIFZAGDKGLFWMIY-RBQQCVMASA-N
XLogP5.10
TPSA138.20 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500692.77
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze tert-butyl 4-[2-cyano-4-[6-[[6-methoxy-5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-cyano-4-[6-[[6-methoxy-5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-cyano-4-[6-[[6-methoxy-5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate (CID 138571315) is tert-butyl 4-[2-cyano-4-[6-[[6-methoxy-5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-cyano-4-[6-[[6-methoxy-5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-cyano-4-[6-[[6-methoxy-5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate is COc1nc(Nc2cc(-c3ccc(OC4CCN(C(=O)OC(C)(C)C)CC4(F)F)c(C#N)c3)ncn2)ccc1N1CCN(C2COC2)C[C@@H]1C.
What is the InChIKey of tert-butyl 4-[2-cyano-4-[6-[[6-methoxy-5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate?
The InChIKey is IFZAGDKGLFWMIY-RBQQCVMASA-N. The full InChI is InChI=1S/C35H42F2N8O5/c1-22-17-43(25-18-48-19-25)12-13-45(22)27-7-9-30(42-32(27)47-5)41-31-15-26(39-21-40-31)23-6-8-28(24(14-23)16-38)49-29-10-11-44(20-35(29,36)37)33(46)50-34(2,3)4/h6-9,14-15,21-22,25,29H,10-13,17-20H2,1-5H3,(H,39,40,41,42)/t22-,29?/m0/s1.
What are the key properties of tert-butyl 4-[2-cyano-4-[6-[[6-methoxy-5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate?
tert-butyl 4-[2-cyano-4-[6-[[6-methoxy-5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate has a molecular weight of 692.77 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-cyano-4-[6-[[6-methoxy-5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate is sourced from PubChem (CID 138571315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).