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

C32H39FN8O4 — CID 138571309

IUPACtert-butyl (3R,4S)-4-[2-cyano-4-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-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)ccc1N1CCN(C)CC1
InChIInChI=1S/C32H39FN8O4/c1-32(2,3)45-31(42)41-11-10-27(23(33)19-41)44-26-8-6-21(16-22(26)18-34)24-17-29(36-20-35-24)37-28-9-7-25(30(38-28)43-5)40-14-12-39(4)13-15-40/h6-9,16-17,20,23,27H,10-15,19H2,1-5H3,(H,35,36,37,38)/t23-,27+/m1/s1
InChIKeyNKLLXDBYVMYKMP-KCWPFWIISA-N
MW618.71 g/mol
LogP4.64
Rot. Bonds7

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

tert-butyl (3R,4S)-4-[2-cyano-4-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3-fluoropiperidine-1-carboxylate (PubChem CID 138571309) has the molecular formula C32H39FN8O4 and a molecular weight of 618.71 g/mol. Its IUPAC name is tert-butyl (3R,4S)-4-[2-cyano-4-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-4-[2-cyano-4-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3-fluoropiperidine-1-carboxylate
PubChem CID138571309
Molecular FormulaC32H39FN8O4
Molecular Weight618.71 g/mol
Exact Mass618.31
IUPAC Nametert-butyl (3R,4S)-4-[2-cyano-4-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-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)ccc1N1CCN(C)CC1
InChIInChI=1S/C32H39FN8O4/c1-32(2,3)45-31(42)41-11-10-27(23(33)19-41)44-26-8-6-21(16-22(26)18-34)24-17-29(36-20-35-24)37-28-9-7-25(30(38-28)43-5)40-14-12-39(4)13-15-40/h6-9,16-17,20,23,27H,10-15,19H2,1-5H3,(H,35,36,37,38)/t23-,27+/m1/s1
InChIKeyNKLLXDBYVMYKMP-KCWPFWIISA-N
XLogP4.64
TPSA128.97 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.71
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl (3R,4S)-4-[2-cyano-4-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-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-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-4-[2-cyano-4-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3-fluoropiperidine-1-carboxylate (CID 138571309) is tert-butyl (3R,4S)-4-[2-cyano-4-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-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-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-4-[2-cyano-4-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-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)ccc1N1CCN(C)CC1.
What is the InChIKey of tert-butyl (3R,4S)-4-[2-cyano-4-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3-fluoropiperidine-1-carboxylate?
The InChIKey is NKLLXDBYVMYKMP-KCWPFWIISA-N. The full InChI is InChI=1S/C32H39FN8O4/c1-32(2,3)45-31(42)41-11-10-27(23(33)19-41)44-26-8-6-21(16-22(26)18-34)24-17-29(36-20-35-24)37-28-9-7-25(30(38-28)43-5)40-14-12-39(4)13-15-40/h6-9,16-17,20,23,27H,10-15,19H2,1-5H3,(H,35,36,37,38)/t23-,27+/m1/s1.
What are the key properties of tert-butyl (3R,4S)-4-[2-cyano-4-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3-fluoropiperidine-1-carboxylate?
tert-butyl (3R,4S)-4-[2-cyano-4-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3-fluoropiperidine-1-carboxylate has a molecular weight of 618.71 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-4-[2-cyano-4-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 138571309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).