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

C30H33F2N7O5 — CID 150564628

IUPACtert-butyl 4-[2-cyano-4-[6-[[5-(dimethylcarbamoyl)-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)ccc1C(=O)N(C)C
InChIInChI=1S/C30H33F2N7O5/c1-29(2,3)44-28(41)39-12-11-23(30(31,32)16-39)43-22-9-7-18(13-19(22)15-33)21-14-25(35-17-34-21)36-24-10-8-20(26(37-24)42-6)27(40)38(4)5/h7-10,13-14,17,23H,11-12,16H2,1-6H3,(H,34,35,36,37)
InChIKeyIKOOPCDKSVLOQG-UHFFFAOYSA-N
MW609.63 g/mol
LogP4.89
Rot. Bonds7

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

tert-butyl 4-[2-cyano-4-[6-[[5-(dimethylcarbamoyl)-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate (PubChem CID 150564628) has the molecular formula C30H33F2N7O5 and a molecular weight of 609.63 g/mol. Its IUPAC name is tert-butyl 4-[2-cyano-4-[6-[[5-(dimethylcarbamoyl)-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-(dimethylcarbamoyl)-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate
PubChem CID150564628
Molecular FormulaC30H33F2N7O5
Molecular Weight609.63 g/mol
Exact Mass609.25
IUPAC Nametert-butyl 4-[2-cyano-4-[6-[[5-(dimethylcarbamoyl)-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)ccc1C(=O)N(C)C
InChIInChI=1S/C30H33F2N7O5/c1-29(2,3)44-28(41)39-12-11-23(30(31,32)16-39)43-22-9-7-18(13-19(22)15-33)21-14-25(35-17-34-21)36-24-10-8-20(26(37-24)42-6)27(40)38(4)5/h7-10,13-14,17,23H,11-12,16H2,1-6H3,(H,34,35,36,37)
InChIKeyIKOOPCDKSVLOQG-UHFFFAOYSA-N
XLogP4.89
TPSA142.80 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.63
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-cyano-4-[6-[[5-(dimethylcarbamoyl)-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-(dimethylcarbamoyl)-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate (CID 150564628) is tert-butyl 4-[2-cyano-4-[6-[[5-(dimethylcarbamoyl)-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-(dimethylcarbamoyl)-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-(dimethylcarbamoyl)-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)ccc1C(=O)N(C)C.
What is the InChIKey of tert-butyl 4-[2-cyano-4-[6-[[5-(dimethylcarbamoyl)-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate?
The InChIKey is IKOOPCDKSVLOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2N7O5/c1-29(2,3)44-28(41)39-12-11-23(30(31,32)16-39)43-22-9-7-18(13-19(22)15-33)21-14-25(35-17-34-21)36-24-10-8-20(26(37-24)42-6)27(40)38(4)5/h7-10,13-14,17,23H,11-12,16H2,1-6H3,(H,34,35,36,37).
What are the key properties of tert-butyl 4-[2-cyano-4-[6-[[5-(dimethylcarbamoyl)-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate?
tert-butyl 4-[2-cyano-4-[6-[[5-(dimethylcarbamoyl)-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate has a molecular weight of 609.63 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-cyano-4-[6-[[5-(dimethylcarbamoyl)-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate is sourced from PubChem (CID 150564628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).