tert-butyl N-[(2S)-1-[2-cyano-4-[2-(4-piperidin-4-ylanilino)-4-pyridinyl]phenoxy]-4-methylpentan-2-yl]carbamate

C34H43N5O3 — CID 178093912

IUPACtert-butyl N-[(2S)-1-[2-cyano-4-[2-(4-piperidin-4-ylanilino)-4-pyridinyl]phenoxy]-4-methylpentan-2-yl]carbamate
SMILESCC(C)C[C@@H](COc1ccc(-c2ccnc(Nc3ccc(C4CCNCC4)cc3)c2)cc1C#N)NC(=O)OC(C)(C)C
InChIInChI=1S/C34H43N5O3/c1-23(2)18-30(39-33(40)42-34(3,4)5)22-41-31-11-8-26(19-28(31)21-35)27-14-17-37-32(20-27)38-29-9-6-24(7-10-29)25-12-15-36-16-13-25/h6-11,14,17,19-20,23,25,30,36H,12-13,15-16,18,22H2,1-5H3,(H,37,38)(H,39,40)/t30-/m0/s1
InChIKeyPZCFMIWLTJCPAB-PMERELPUSA-N
MW569.75 g/mol
LogP7.15
Rot. Bonds10

About tert-butyl N-[(2S)-1-[2-cyano-4-[2-(4-piperidin-4-ylanilino)-4-pyridinyl]phenoxy]-4-methylpentan-2-yl]carbamate

tert-butyl N-[(2S)-1-[2-cyano-4-[2-(4-piperidin-4-ylanilino)-4-pyridinyl]phenoxy]-4-methylpentan-2-yl]carbamate (PubChem CID 178093912) has the molecular formula C34H43N5O3 and a molecular weight of 569.75 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[2-cyano-4-[2-(4-piperidin-4-ylanilino)-4-pyridinyl]phenoxy]-4-methylpentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[2-cyano-4-[2-(4-piperidin-4-ylanilino)-4-pyridinyl]phenoxy]-4-methylpentan-2-yl]carbamate
PubChem CID178093912
Molecular FormulaC34H43N5O3
Molecular Weight569.75 g/mol
Exact Mass569.34
IUPAC Nametert-butyl N-[(2S)-1-[2-cyano-4-[2-(4-piperidin-4-ylanilino)-4-pyridinyl]phenoxy]-4-methylpentan-2-yl]carbamate
SMILESCC(C)C[C@@H](COc1ccc(-c2ccnc(Nc3ccc(C4CCNCC4)cc3)c2)cc1C#N)NC(=O)OC(C)(C)C
InChIInChI=1S/C34H43N5O3/c1-23(2)18-30(39-33(40)42-34(3,4)5)22-41-31-11-8-26(19-28(31)21-35)27-14-17-37-32(20-27)38-29-9-6-24(7-10-29)25-12-15-36-16-13-25/h6-11,14,17,19-20,23,25,30,36H,12-13,15-16,18,22H2,1-5H3,(H,37,38)(H,39,40)/t30-/m0/s1
InChIKeyPZCFMIWLTJCPAB-PMERELPUSA-N
XLogP7.15
TPSA108.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.75
LogP ≤ 57.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[(2S)-1-[2-cyano-4-(6-methylpyridazin-4-yl)phenoxy]-4-methylpentan-2-yl]carbamate
CID 118429632
tert-butyl N-[1-[2-[(dimethylamino)methyl]-4-[2-(methoxycarbonylamino)-4-pyridinyl]phenoxy]-4-methylpentan-2-yl]carbamate
CID 123905795
tert-butyl carbamate;2-(2,4-dimethylpentoxy)-5-[2-(oxan-4-ylamino)-4-pyridinyl]benzonitrile
CID 145286318
tert-butyl N-[(2S)-1-[4-(2-amino-4-pyridinyl)-2-fluorophenoxy]-4-methylpentan-2-yl]carbamate
CID 140845652
2-(4-hydrazinyl-2-methylpentoxy)-5-[2-(piperidin-4-ylamino)-4-pyridinyl]benzonitrile
CID 146260374
2-(2-amino-2,4-dimethylpentoxy)-5-[2-(piperidin-4-ylamino)-4-pyridinyl]benzonitrile
CID 135284472
2-(piperidin-4-ylmethoxy)-5-[2-(1H-pyrazol-4-ylamino)-4-pyridinyl]benzonitrile
CID 90338245
tert-butyl N-[(2S)-4-methyl-1-[4-(2-methyl-4-pyridinyl)-2-(1,2-oxazol-5-yl)phenoxy]pentan-2-yl]carbamate
CID 118429657
4-[[4-[3-cyano-4-[(2S)-2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]phenyl]-2-pyridinyl]amino]piperidine-1-carboxylic acid
CID 175161139
tert-butyl 4-[[4-[3-cyano-4-[2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]phenyl]-2-pyridinyl]amino]piperidine-1-carboxylate
CID 137459500
8-[(2S)-2-amino-4-methylpentoxy]-5H-chromeno[3,4-c]pyridine-9-carbonitrile;tert-butyl N-[(2S)-1-[(9-cyano-5H-chromeno[3,4-c]pyridin-8-yl)oxy]-4-methylpentan-2-yl]carbamate
CID 157242930
N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyanophenyl]-2-pyridinyl]propanamide
CID 152925171

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[2-cyano-4-[2-(4-piperidin-4-ylanilino)-4-pyridinyl]phenoxy]-4-methylpentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[2-cyano-4-[2-(4-piperidin-4-ylanilino)-4-pyridinyl]phenoxy]-4-methylpentan-2-yl]carbamate (CID 178093912) is tert-butyl N-[(2S)-1-[2-cyano-4-[2-(4-piperidin-4-ylanilino)-4-pyridinyl]phenoxy]-4-methylpentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[2-cyano-4-[2-(4-piperidin-4-ylanilino)-4-pyridinyl]phenoxy]-4-methylpentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[2-cyano-4-[2-(4-piperidin-4-ylanilino)-4-pyridinyl]phenoxy]-4-methylpentan-2-yl]carbamate is CC(C)C[C@@H](COc1ccc(-c2ccnc(Nc3ccc(C4CCNCC4)cc3)c2)cc1C#N)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[2-cyano-4-[2-(4-piperidin-4-ylanilino)-4-pyridinyl]phenoxy]-4-methylpentan-2-yl]carbamate?
The InChIKey is PZCFMIWLTJCPAB-PMERELPUSA-N. The full InChI is InChI=1S/C34H43N5O3/c1-23(2)18-30(39-33(40)42-34(3,4)5)22-41-31-11-8-26(19-28(31)21-35)27-14-17-37-32(20-27)38-29-9-6-24(7-10-29)25-12-15-36-16-13-25/h6-11,14,17,19-20,23,25,30,36H,12-13,15-16,18,22H2,1-5H3,(H,37,38)(H,39,40)/t30-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[2-cyano-4-[2-(4-piperidin-4-ylanilino)-4-pyridinyl]phenoxy]-4-methylpentan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[2-cyano-4-[2-(4-piperidin-4-ylanilino)-4-pyridinyl]phenoxy]-4-methylpentan-2-yl]carbamate has a molecular weight of 569.75 g/mol, XLogP of 7.15, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[2-cyano-4-[2-(4-piperidin-4-ylanilino)-4-pyridinyl]phenoxy]-4-methylpentan-2-yl]carbamate is sourced from PubChem (CID 178093912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).