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

C30H34FN7O5 — CID 159171390

IUPACtert-butyl (3R,4S)-4-[2-cyano-4-[6-[[5-(dimethylcarbamoyl)-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3-fluoropiperidine-1-carboxylate
SMILESCOc1nc(Nc2cc(-c3ccc(O[C@H]4CCN(C(=O)OC(C)(C)C)C[C@H]4F)c(C#N)c3)ncn2)ccc1C(=O)N(C)C
InChIInChI=1S/C30H34FN7O5/c1-30(2,3)43-29(40)38-12-11-24(21(31)16-38)42-23-9-7-18(13-19(23)15-32)22-14-26(34-17-33-22)35-25-10-8-20(27(36-25)41-6)28(39)37(4)5/h7-10,13-14,17,21,24H,11-12,16H2,1-6H3,(H,33,34,35,36)/t21-,24+/m1/s1
InChIKeyZQAHHQOAUDLNLW-QPPBQGQZSA-N
MW591.64 g/mol
LogP4.59
Rot. Bonds7

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

tert-butyl (3R,4S)-4-[2-cyano-4-[6-[[5-(dimethylcarbamoyl)-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3-fluoropiperidine-1-carboxylate (PubChem CID 159171390) has the molecular formula C30H34FN7O5 and a molecular weight of 591.64 g/mol. Its IUPAC name is tert-butyl (3R,4S)-4-[2-cyano-4-[6-[[5-(dimethylcarbamoyl)-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-4-[2-cyano-4-[6-[[5-(dimethylcarbamoyl)-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3-fluoropiperidine-1-carboxylate
PubChem CID159171390
Molecular FormulaC30H34FN7O5
Molecular Weight591.64 g/mol
Exact Mass591.26
IUPAC Nametert-butyl (3R,4S)-4-[2-cyano-4-[6-[[5-(dimethylcarbamoyl)-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3-fluoropiperidine-1-carboxylate
SMILESCOc1nc(Nc2cc(-c3ccc(O[C@H]4CCN(C(=O)OC(C)(C)C)C[C@H]4F)c(C#N)c3)ncn2)ccc1C(=O)N(C)C
InChIInChI=1S/C30H34FN7O5/c1-30(2,3)43-29(40)38-12-11-24(21(31)16-38)42-23-9-7-18(13-19(23)15-32)22-14-26(34-17-33-22)35-25-10-8-20(27(36-25)41-6)28(39)37(4)5/h7-10,13-14,17,21,24H,11-12,16H2,1-6H3,(H,33,34,35,36)/t21-,24+/m1/s1
InChIKeyZQAHHQOAUDLNLW-QPPBQGQZSA-N
XLogP4.59
TPSA142.80 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.64
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (3R,4S)-4-[2-cyano-4-[6-[[5-(dimethylcarbamoyl)-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3-fluoropiperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-4-[2-cyano-4-[6-[[5-(dimethylcarbamoyl)-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-4-[2-cyano-4-[6-[[5-(dimethylcarbamoyl)-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3-fluoropiperidine-1-carboxylate (CID 159171390) is tert-butyl (3R,4S)-4-[2-cyano-4-[6-[[5-(dimethylcarbamoyl)-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-4-[2-cyano-4-[6-[[5-(dimethylcarbamoyl)-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-4-[2-cyano-4-[6-[[5-(dimethylcarbamoyl)-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3-fluoropiperidine-1-carboxylate is COc1nc(Nc2cc(-c3ccc(O[C@H]4CCN(C(=O)OC(C)(C)C)C[C@H]4F)c(C#N)c3)ncn2)ccc1C(=O)N(C)C.
What is the InChIKey of tert-butyl (3R,4S)-4-[2-cyano-4-[6-[[5-(dimethylcarbamoyl)-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3-fluoropiperidine-1-carboxylate?
The InChIKey is ZQAHHQOAUDLNLW-QPPBQGQZSA-N. The full InChI is InChI=1S/C30H34FN7O5/c1-30(2,3)43-29(40)38-12-11-24(21(31)16-38)42-23-9-7-18(13-19(23)15-32)22-14-26(34-17-33-22)35-25-10-8-20(27(36-25)41-6)28(39)37(4)5/h7-10,13-14,17,21,24H,11-12,16H2,1-6H3,(H,33,34,35,36)/t21-,24+/m1/s1.
What are the key properties of tert-butyl (3R,4S)-4-[2-cyano-4-[6-[[5-(dimethylcarbamoyl)-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3-fluoropiperidine-1-carboxylate?
tert-butyl (3R,4S)-4-[2-cyano-4-[6-[[5-(dimethylcarbamoyl)-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3-fluoropiperidine-1-carboxylate has a molecular weight of 591.64 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-4-[2-cyano-4-[6-[[5-(dimethylcarbamoyl)-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 159171390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).