tert-butyl 3-[[6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate

C27H32Cl2N6O4 — CID 156633489

IUPACtert-butyl 3-[[6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCOc1cc(OC)c(Cl)c(Nc2ncccc2-c2cc(NC3CCCN(C(=O)OC(C)(C)C)C3)ncn2)c1Cl
InChIInChI=1S/C27H32Cl2N6O4/c1-27(2,3)39-26(36)35-11-7-8-16(14-35)33-21-12-18(31-15-32-21)17-9-6-10-30-25(17)34-24-22(28)19(37-4)13-20(38-5)23(24)29/h6,9-10,12-13,15-16H,7-8,11,14H2,1-5H3,(H,30,34)(H,31,32,33)
InChIKeyZPWSSCVMKCZKTQ-UHFFFAOYSA-N
MW575.50 g/mol
LogP6.42
Rot. Bonds7

About tert-butyl 3-[[6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate

tert-butyl 3-[[6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 156633489) has the molecular formula C27H32Cl2N6O4 and a molecular weight of 575.50 g/mol. Its IUPAC name is tert-butyl 3-[[6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate
PubChem CID156633489
Molecular FormulaC27H32Cl2N6O4
Molecular Weight575.50 g/mol
Exact Mass574.19
IUPAC Nametert-butyl 3-[[6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCOc1cc(OC)c(Cl)c(Nc2ncccc2-c2cc(NC3CCCN(C(=O)OC(C)(C)C)C3)ncn2)c1Cl
InChIInChI=1S/C27H32Cl2N6O4/c1-27(2,3)39-26(36)35-11-7-8-16(14-35)33-21-12-18(31-15-32-21)17-9-6-10-30-25(17)34-24-22(28)19(37-4)13-20(38-5)23(24)29/h6,9-10,12-13,15-16H,7-8,11,14H2,1-5H3,(H,30,34)(H,31,32,33)
InChIKeyZPWSSCVMKCZKTQ-UHFFFAOYSA-N
XLogP6.42
TPSA110.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.50
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl 3-[[6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[3-amino-4-[[6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate
CID 156633490
tert-butyl (3S)-3-[(4-methyl-2-pyridinyl)amino]piperidine-1-carboxylate
CID 26385053
tert-butyl 3-(6-amino-2-chloro-3-methoxyanilino)azepane-1-carboxylate
CID 118223893
tert-butyl 3-[(6-chloro-5-methoxypyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 42609078
tert-butyl 3-(3,4-dichloroanilino)piperidine-1-carboxylate
CID 103648711
tert-butyl (3S)-3-[6-(cyclopropylamino)pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 97114475
tert-butyl (3R)-3-[(5-fluoro-6-methoxy-8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate
CID 172533258
tert-butyl 3-[[4-(4-bromo-2-methoxyphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylate
CID 175387977
tert-butyl (3S)-3-[(3-chloroquinoxalin-2-yl)amino]piperidine-1-carboxylate
CID 71630538
tert-butyl 3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidine-1-carboxylate
CID 175082543
tert-butyl (3R)-3-anilinopiperidine-1-carboxylate
CID 34179257
tert-butyl (3R)-3-[(6-chloro-5-cyclopropylpyridazin-3-yl)amino]piperidine-1-carboxylate
CID 168973467

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate (CID 156633489) is tert-butyl 3-[[6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate is COc1cc(OC)c(Cl)c(Nc2ncccc2-c2cc(NC3CCCN(C(=O)OC(C)(C)C)C3)ncn2)c1Cl.
What is the InChIKey of tert-butyl 3-[[6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is ZPWSSCVMKCZKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32Cl2N6O4/c1-27(2,3)39-26(36)35-11-7-8-16(14-35)33-21-12-18(31-15-32-21)17-9-6-10-30-25(17)34-24-22(28)19(37-4)13-20(38-5)23(24)29/h6,9-10,12-13,15-16H,7-8,11,14H2,1-5H3,(H,30,34)(H,31,32,33).
What are the key properties of tert-butyl 3-[[6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate?
tert-butyl 3-[[6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 575.50 g/mol, XLogP of 6.42, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 156633489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).