tert-butyl 4-[2-cyano-4-[6-[[5-[(3R)-3,4-dimethylpiperazin-1-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate

C33H40F2N8O4 — CID 138571317

IUPACtert-butyl 4-[2-cyano-4-[6-[[5-[(3R)-3,4-dimethylpiperazin-1-yl]-6-methoxy-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(C)[C@H](C)C1
InChIInChI=1S/C33H40F2N8O4/c1-21-18-42(14-13-41(21)5)25-8-10-28(40-30(25)45-6)39-29-16-24(37-20-38-29)22-7-9-26(23(15-22)17-36)46-27-11-12-43(19-33(27,34)35)31(44)47-32(2,3)4/h7-10,15-16,20-21,27H,11-14,18-19H2,1-6H3,(H,37,38,39,40)/t21-,27?/m1/s1
InChIKeyOKMJJSJYCLYGHQ-XJQHNOHDSA-N
MW650.73 g/mol
LogP5.33
Rot. Bonds7

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

tert-butyl 4-[2-cyano-4-[6-[[5-[(3R)-3,4-dimethylpiperazin-1-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate (PubChem CID 138571317) has the molecular formula C33H40F2N8O4 and a molecular weight of 650.73 g/mol. Its IUPAC name is tert-butyl 4-[2-cyano-4-[6-[[5-[(3R)-3,4-dimethylpiperazin-1-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-cyano-4-[6-[[5-[(3R)-3,4-dimethylpiperazin-1-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate
PubChem CID138571317
Molecular FormulaC33H40F2N8O4
Molecular Weight650.73 g/mol
Exact Mass650.31
IUPAC Nametert-butyl 4-[2-cyano-4-[6-[[5-[(3R)-3,4-dimethylpiperazin-1-yl]-6-methoxy-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(C)[C@H](C)C1
InChIInChI=1S/C33H40F2N8O4/c1-21-18-42(14-13-41(21)5)25-8-10-28(40-30(25)45-6)39-29-16-24(37-20-38-29)22-7-9-26(23(15-22)17-36)46-27-11-12-43(19-33(27,34)35)31(44)47-32(2,3)4/h7-10,15-16,20-21,27H,11-14,18-19H2,1-6H3,(H,37,38,39,40)/t21-,27?/m1/s1
InChIKeyOKMJJSJYCLYGHQ-XJQHNOHDSA-N
XLogP5.33
TPSA128.97 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500650.73
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 4-[2-cyano-4-[6-[[5-[(3R)-3,4-dimethylpiperazin-1-yl]-6-methoxy-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-[[5-[(3R)-3,4-dimethylpiperazin-1-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-cyano-4-[6-[[5-[(3R)-3,4-dimethylpiperazin-1-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate (CID 138571317) is tert-butyl 4-[2-cyano-4-[6-[[5-[(3R)-3,4-dimethylpiperazin-1-yl]-6-methoxy-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-[[5-[(3R)-3,4-dimethylpiperazin-1-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-cyano-4-[6-[[5-[(3R)-3,4-dimethylpiperazin-1-yl]-6-methoxy-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(C)[C@H](C)C1.
What is the InChIKey of tert-butyl 4-[2-cyano-4-[6-[[5-[(3R)-3,4-dimethylpiperazin-1-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate?
The InChIKey is OKMJJSJYCLYGHQ-XJQHNOHDSA-N. The full InChI is InChI=1S/C33H40F2N8O4/c1-21-18-42(14-13-41(21)5)25-8-10-28(40-30(25)45-6)39-29-16-24(37-20-38-29)22-7-9-26(23(15-22)17-36)46-27-11-12-43(19-33(27,34)35)31(44)47-32(2,3)4/h7-10,15-16,20-21,27H,11-14,18-19H2,1-6H3,(H,37,38,39,40)/t21-,27?/m1/s1.
What are the key properties of tert-butyl 4-[2-cyano-4-[6-[[5-[(3R)-3,4-dimethylpiperazin-1-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate?
tert-butyl 4-[2-cyano-4-[6-[[5-[(3R)-3,4-dimethylpiperazin-1-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate has a molecular weight of 650.73 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-cyano-4-[6-[[5-[(3R)-3,4-dimethylpiperazin-1-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate is sourced from PubChem (CID 138571317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).