(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-2-(methylamino)hexan-3-one

C20H29N5O2S — CID 167572656

IUPAC(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-2-(methylamino)hexan-3-one
SMILESCCc1nc(Nc2ncc(C3CCC3)s2)cc(OCCCC(=O)[C@H](C)NC)n1
InChIInChI=1S/C20H29N5O2S/c1-4-17-23-18(25-20-22-12-16(28-20)14-7-5-8-14)11-19(24-17)27-10-6-9-15(26)13(2)21-3/h11-14,21H,4-10H2,1-3H3,(H,22,23,24,25)/t13-/m0/s1
InChIKeyKOUVXSMGRNCCGQ-ZDUSSCGKSA-N
MW403.55 g/mol
LogP3.84
Rot. Bonds11

About (2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-2-(methylamino)hexan-3-one

(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-2-(methylamino)hexan-3-one (PubChem CID 167572656) has the molecular formula C20H29N5O2S and a molecular weight of 403.55 g/mol. Its IUPAC name is (2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-2-(methylamino)hexan-3-one.

Molecular Properties

Compound Name(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-2-(methylamino)hexan-3-one
PubChem CID167572656
Molecular FormulaC20H29N5O2S
Molecular Weight403.55 g/mol
Exact Mass403.20
IUPAC Name(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-2-(methylamino)hexan-3-one
SMILESCCc1nc(Nc2ncc(C3CCC3)s2)cc(OCCCC(=O)[C@H](C)NC)n1
InChIInChI=1S/C20H29N5O2S/c1-4-17-23-18(25-20-22-12-16(28-20)14-7-5-8-14)11-19(24-17)27-10-6-9-15(26)13(2)21-3/h11-14,21H,4-10H2,1-3H3,(H,22,23,24,25)/t13-/m0/s1
InChIKeyKOUVXSMGRNCCGQ-ZDUSSCGKSA-N
XLogP3.84
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxyethylamino]-2-oxoethyl]-N-methylprop-2-enamide
CID 155589670
tert-butyl N-[2-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxyethyl]carbamate
CID 155589677
tert-butyl N-[(2S)-1-[2-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxyethylamino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 155589710
N-[6-(2-aminoethoxy)-2-ethylpyrimidin-4-yl]-5-cyclobutyl-1,3-thiazol-2-amine
CID 155589729
(2S)-N-[2-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxyethyl]-2-[methyl(prop-2-enoyl)amino]propanamide
CID 155589738
N-[2-[2-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxyethylamino]-2-oxoethyl]-N-methylprop-2-enamide;ethane
CID 155589769
(2S)-N-[2-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxyethyl]-2-(methylamino)propanamide
CID 155589834
tert-butyl N-[2-[2-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxyethylamino]-2-oxoethyl]-N-methylcarbamate
CID 156039548
N-[2-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxyethyl]-2-[methyl(prop-2-enoyl)amino]propanamide
CID 165152611
N-[2-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxyethyl]-2-(methylamino)propanamide
CID 165152623
tert-butyl N-[(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-3-oxohexan-2-yl]-N-methylcarbamate;(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-2-(methylamino)hexan-3-one;hydrochloride
CID 167572655
(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-2-(methylamino)hexan-3-one;N-[(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-3-oxohexan-2-yl]-N-methylprop-2-enamide;prop-2-enoyl chloride;hydrochloride
CID 167669897

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-2-(methylamino)hexan-3-one?
The IUPAC name of (2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-2-(methylamino)hexan-3-one (CID 167572656) is (2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-2-(methylamino)hexan-3-one.
What is the SMILES notation for (2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-2-(methylamino)hexan-3-one?
The canonical SMILES for (2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-2-(methylamino)hexan-3-one is CCc1nc(Nc2ncc(C3CCC3)s2)cc(OCCCC(=O)[C@H](C)NC)n1.
What is the InChIKey of (2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-2-(methylamino)hexan-3-one?
The InChIKey is KOUVXSMGRNCCGQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H29N5O2S/c1-4-17-23-18(25-20-22-12-16(28-20)14-7-5-8-14)11-19(24-17)27-10-6-9-15(26)13(2)21-3/h11-14,21H,4-10H2,1-3H3,(H,22,23,24,25)/t13-/m0/s1.
What are the key properties of (2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-2-(methylamino)hexan-3-one?
(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-2-(methylamino)hexan-3-one has a molecular weight of 403.55 g/mol, XLogP of 3.84, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-2-(methylamino)hexan-3-one is sourced from PubChem (CID 167572656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).