tert-butyl N-[(3S)-1-[2-chloro-5-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]-4-pyridinyl]piperidin-3-yl]carbamate

C24H35ClN6O2 — CID 172626331

IUPACtert-butyl N-[(3S)-1-[2-chloro-5-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]-4-pyridinyl]piperidin-3-yl]carbamate
SMILESCN(C)CCNc1ccc(-c2cnc(Cl)cc2N2CCC[C@H](NC(=O)OC(C)(C)C)C2)cn1
InChIInChI=1S/C24H35ClN6O2/c1-24(2,3)33-23(32)29-18-7-6-11-31(16-18)20-13-21(25)27-15-19(20)17-8-9-22(28-14-17)26-10-12-30(4)5/h8-9,13-15,18H,6-7,10-12,16H2,1-5H3,(H,26,28)(H,29,32)/t18-/m0/s1
InChIKeyOPSUTLMDVZUBID-SFHVURJKSA-N
MW475.04 g/mol
LogP4.26
Rot. Bonds7

About tert-butyl N-[(3S)-1-[2-chloro-5-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]-4-pyridinyl]piperidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[2-chloro-5-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]-4-pyridinyl]piperidin-3-yl]carbamate (PubChem CID 172626331) has the molecular formula C24H35ClN6O2 and a molecular weight of 475.04 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[2-chloro-5-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]-4-pyridinyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[2-chloro-5-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]-4-pyridinyl]piperidin-3-yl]carbamate
PubChem CID172626331
Molecular FormulaC24H35ClN6O2
Molecular Weight475.04 g/mol
Exact Mass474.25
IUPAC Nametert-butyl N-[(3S)-1-[2-chloro-5-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]-4-pyridinyl]piperidin-3-yl]carbamate
SMILESCN(C)CCNc1ccc(-c2cnc(Cl)cc2N2CCC[C@H](NC(=O)OC(C)(C)C)C2)cn1
InChIInChI=1S/C24H35ClN6O2/c1-24(2,3)33-23(32)29-18-7-6-11-31(16-18)20-13-21(25)27-15-19(20)17-8-9-22(28-14-17)26-10-12-30(4)5/h8-9,13-15,18H,6-7,10-12,16H2,1-5H3,(H,26,28)(H,29,32)/t18-/m0/s1
InChIKeyOPSUTLMDVZUBID-SFHVURJKSA-N
XLogP4.26
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.04
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl N-[(3S)-1-[2-chloro-5-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]-4-pyridinyl]piperidin-3-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(3S)-1-[2-chloro-5-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-pyridinyl]piperidin-3-yl]carbamate
CID 172626864
tert-butyl N-[(3S)-1-[5-(4-acetamidophenyl)-2-chloro-4-pyridinyl]piperidin-3-yl]carbamate
CID 172626587
tert-butyl N-[(3S)-1-[2-chloro-5-[4-[(4-hydroxycyclohexyl)carbamoyl]phenyl]-4-pyridinyl]piperidin-3-yl]carbamate
CID 172626280
tert-butyl N-[(3R)-1-(2-chloro-5-iodo-4-pyridinyl)piperidin-3-yl]carbamate
CID 172626606
tert-butyl N-[(3S)-1-[2-chloro-5-[1-(oxetan-3-yl)pyrazol-4-yl]-4-pyridinyl]piperidin-3-yl]carbamate
CID 172626579
tert-butyl N-[(3S)-1-[2-chloro-5-[hydroxy(methoxy)amino]-4-pyridinyl]piperidin-3-yl]carbamate
CID 130442292
tert-butyl N-[(3R)-1-(5-chloropyrimidin-2-yl)piperidin-3-yl]carbamate
CID 86329478
tert-butyl N-[(3S)-1-(3-amino-4-pyridinyl)piperidin-3-yl]carbamate
CID 59332360
tert-butyl N-[1-(4-amino-2-pyridinyl)piperidin-3-yl]carbamate
CID 91811841
2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-4-carboxylic acid
CID 95735597
tert-butyl N-[1-(2-chloro-4-pyridinyl)pyrrolidin-3-yl]carbamate
CID 121204853
tert-butyl N-[1-(5-hydroxypyrimidin-2-yl)piperidin-3-yl]carbamate
CID 165437493

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[2-chloro-5-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]-4-pyridinyl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-[2-chloro-5-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]-4-pyridinyl]piperidin-3-yl]carbamate (CID 172626331) is tert-butyl N-[(3S)-1-[2-chloro-5-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]-4-pyridinyl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-[2-chloro-5-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]-4-pyridinyl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-[2-chloro-5-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]-4-pyridinyl]piperidin-3-yl]carbamate is CN(C)CCNc1ccc(-c2cnc(Cl)cc2N2CCC[C@H](NC(=O)OC(C)(C)C)C2)cn1.
What is the InChIKey of tert-butyl N-[(3S)-1-[2-chloro-5-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]-4-pyridinyl]piperidin-3-yl]carbamate?
The InChIKey is OPSUTLMDVZUBID-SFHVURJKSA-N. The full InChI is InChI=1S/C24H35ClN6O2/c1-24(2,3)33-23(32)29-18-7-6-11-31(16-18)20-13-21(25)27-15-19(20)17-8-9-22(28-14-17)26-10-12-30(4)5/h8-9,13-15,18H,6-7,10-12,16H2,1-5H3,(H,26,28)(H,29,32)/t18-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-[2-chloro-5-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]-4-pyridinyl]piperidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-[2-chloro-5-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]-4-pyridinyl]piperidin-3-yl]carbamate has a molecular weight of 475.04 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-[2-chloro-5-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]-4-pyridinyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 172626331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).