(3S)-4-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]morpholine-3-carboxamide

C22H26N6O3S — CID 155589805

IUPAC(3S)-4-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]morpholine-3-carboxamide
SMILESCc1nc(Nc2ncc(-c3ccccc3)s2)cc(OCCNC(=O)[C@@H]2COCCN2C)n1
InChIInChI=1S/C22H26N6O3S/c1-15-25-19(27-22-24-13-18(32-22)16-6-4-3-5-7-16)12-20(26-15)31-10-8-23-21(29)17-14-30-11-9-28(17)2/h3-7,12-13,17H,8-11,14H2,1-2H3,(H,23,29)(H,24,25,26,27)/t17-/m0/s1
InChIKeyDZAVHRNNNXQUTB-KRWDZBQOSA-N
MW454.56 g/mol
LogP2.48
Rot. Bonds8

About (3S)-4-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]morpholine-3-carboxamide

(3S)-4-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]morpholine-3-carboxamide (PubChem CID 155589805) has the molecular formula C22H26N6O3S and a molecular weight of 454.56 g/mol. Its IUPAC name is (3S)-4-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]morpholine-3-carboxamide.

Molecular Properties

Compound Name(3S)-4-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]morpholine-3-carboxamide
PubChem CID155589805
Molecular FormulaC22H26N6O3S
Molecular Weight454.56 g/mol
Exact Mass454.18
IUPAC Name(3S)-4-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]morpholine-3-carboxamide
SMILESCc1nc(Nc2ncc(-c3ccccc3)s2)cc(OCCNC(=O)[C@@H]2COCCN2C)n1
InChIInChI=1S/C22H26N6O3S/c1-15-25-19(27-22-24-13-18(32-22)16-6-4-3-5-7-16)12-20(26-15)31-10-8-23-21(29)17-14-30-11-9-28(17)2/h3-7,12-13,17H,8-11,14H2,1-2H3,(H,23,29)(H,24,25,26,27)/t17-/m0/s1
InChIKeyDZAVHRNNNXQUTB-KRWDZBQOSA-N
XLogP2.48
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[2-methyl-6-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]-5-pyridin-4-yl-1,3-thiazol-2-amine;hydrochloride
CID 137355957
N-[2-methyl-6-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]-5-pyridin-4-yl-1,3-thiazol-2-amine
CID 137355958
[2-[(3S,4R)-4-fluoro-3-[methyl-[(5-phenyl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl] N-(1-methylpiperidin-4-yl)carbamate
CID 177918977
[2-[(3S,4R)-4-fluoro-3-[[5-(3-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl-methylamino]piperidin-1-yl]pyrimidin-4-yl] N-(1-methylpiperidin-4-yl)carbamate
CID 177919201
N-(2-methyl-6-piperidin-4-yloxypyrimidin-4-yl)-5-phenyl-1,3-thiazol-2-amine
CID 10021889
5-phenyl-N-[6-(piperidin-4-ylmethoxy)pyrimidin-4-yl]-1,3-thiazol-2-amine
CID 10316904
Tert-butyl 4-[[6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate
CID 10412299
5-phenyl-N-(6-piperidin-4-yloxypyrimidin-4-yl)-1,3-thiazol-2-amine
CID 10428163
Tert-butyl 4-[6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 10434072
4-[5-[3-Methyl-5-[(4-piperidin-4-yloxypyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]-1,4-diazepan-2-one
CID 53251708
(2-Benzyl-1,3-thiazol-4-yl)-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 66748259
[1-[5-[3-Methyl-5-[(4-piperidin-4-yloxypyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclobutyl]urea
CID 67432115

Frequently Asked Questions

What is the IUPAC name of (3S)-4-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]morpholine-3-carboxamide?
The IUPAC name of (3S)-4-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]morpholine-3-carboxamide (CID 155589805) is (3S)-4-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]morpholine-3-carboxamide.
What is the SMILES notation for (3S)-4-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]morpholine-3-carboxamide?
The canonical SMILES for (3S)-4-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]morpholine-3-carboxamide is Cc1nc(Nc2ncc(-c3ccccc3)s2)cc(OCCNC(=O)[C@@H]2COCCN2C)n1.
What is the InChIKey of (3S)-4-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]morpholine-3-carboxamide?
The InChIKey is DZAVHRNNNXQUTB-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H26N6O3S/c1-15-25-19(27-22-24-13-18(32-22)16-6-4-3-5-7-16)12-20(26-15)31-10-8-23-21(29)17-14-30-11-9-28(17)2/h3-7,12-13,17H,8-11,14H2,1-2H3,(H,23,29)(H,24,25,26,27)/t17-/m0/s1.
What are the key properties of (3S)-4-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]morpholine-3-carboxamide?
(3S)-4-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]morpholine-3-carboxamide has a molecular weight of 454.56 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]morpholine-3-carboxamide is sourced from PubChem (CID 155589805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).