4-(3-aminophenyl)-N-(2-morpholin-4-ylethyl)-5-[2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-amine

C28H32N8OS — CID 89410375

IUPAC4-(3-aminophenyl)-N-(2-morpholin-4-ylethyl)-5-[2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-amine
SMILESNc1cccc(-c2nc(NCCN3CCOCC3)sc2-c2ccnc(Nc3ccc4c(c3)CNCC4)n2)c1
InChIInChI=1S/C28H32N8OS/c29-22-3-1-2-20(16-22)25-26(38-28(35-25)32-10-11-36-12-14-37-15-13-36)24-7-9-31-27(34-24)33-23-5-4-19-6-8-30-18-21(19)17-23/h1-5,7,9,16-17,30H,6,8,10-15,18,29H2,(H,32,35)(H,31,33,34)
InChIKeyUAANVCWCBKOPQR-UHFFFAOYSA-N
MW528.69 g/mol
LogP3.98
Rot. Bonds8

About 4-(3-aminophenyl)-N-(2-morpholin-4-ylethyl)-5-[2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-amine

4-(3-aminophenyl)-N-(2-morpholin-4-ylethyl)-5-[2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-amine (PubChem CID 89410375) has the molecular formula C28H32N8OS and a molecular weight of 528.69 g/mol. Its IUPAC name is 4-(3-aminophenyl)-N-(2-morpholin-4-ylethyl)-5-[2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(3-aminophenyl)-N-(2-morpholin-4-ylethyl)-5-[2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-amine
PubChem CID89410375
Molecular FormulaC28H32N8OS
Molecular Weight528.69 g/mol
Exact Mass528.24
IUPAC Name4-(3-aminophenyl)-N-(2-morpholin-4-ylethyl)-5-[2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-amine
SMILESNc1cccc(-c2nc(NCCN3CCOCC3)sc2-c2ccnc(Nc3ccc4c(c3)CNCC4)n2)c1
InChIInChI=1S/C28H32N8OS/c29-22-3-1-2-20(16-22)25-26(38-28(35-25)32-10-11-36-12-14-37-15-13-36)24-7-9-31-27(34-24)33-23-5-4-19-6-8-30-18-21(19)17-23/h1-5,7,9,16-17,30H,6,8,10-15,18,29H2,(H,32,35)(H,31,33,34)
InChIKeyUAANVCWCBKOPQR-UHFFFAOYSA-N
XLogP3.98
TPSA113.25 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.69
LogP ≤ 53.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-(3-aminophenyl)-N-(2-morpholin-4-ylethyl)-5-[2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-amine with MolForge

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Related Compounds

4-(3-phenylmethoxyphenyl)-5-[2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-amine
CID 58236674
1-[3-[2-(ethylamino)-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]ethanol
CID 89199107
N-methyl-5-[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)pyrimidin-4-yl]-4-phenyl-1,3-thiazol-2-amine
CID 71562507
N-[3-[5-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-(3-morpholin-4-ylpropylamino)-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide
CID 86652770
4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]-N-(2-morpholin-4-ylethyl)pyrimidin-2-amine
CID 155563214
N-[4-(4-fluorophenyl)-5-[2-[[1-(2-morpholin-4-ylethyl)indol-5-yl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide
CID 168867734
N-[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine
CID 135200856
N-[4-(2-chloroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine
CID 68777543
4-(4-methoxyphenyl)-N-(2-morpholin-4-ylethyl)-5-phenyl-1,3-thiazol-2-amine
CID 10250107
3-N-[4-(3-aminophenyl)pyrimidin-2-yl]benzene-1,3-diamine
CID 11492825
4-methyl-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-N-(2-phenylethyl)-1,3-thiazol-2-amine
CID 11540100
2-N-(3,4-dimethylphenyl)-4-N-(2-morpholin-4-ylethyl)pyrimidine-2,4-diamine
CID 112887341

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminophenyl)-N-(2-morpholin-4-ylethyl)-5-[2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-amine?
The IUPAC name of 4-(3-aminophenyl)-N-(2-morpholin-4-ylethyl)-5-[2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-amine (CID 89410375) is 4-(3-aminophenyl)-N-(2-morpholin-4-ylethyl)-5-[2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(3-aminophenyl)-N-(2-morpholin-4-ylethyl)-5-[2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-(3-aminophenyl)-N-(2-morpholin-4-ylethyl)-5-[2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-amine is Nc1cccc(-c2nc(NCCN3CCOCC3)sc2-c2ccnc(Nc3ccc4c(c3)CNCC4)n2)c1.
What is the InChIKey of 4-(3-aminophenyl)-N-(2-morpholin-4-ylethyl)-5-[2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-amine?
The InChIKey is UAANVCWCBKOPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8OS/c29-22-3-1-2-20(16-22)25-26(38-28(35-25)32-10-11-36-12-14-37-15-13-36)24-7-9-31-27(34-24)33-23-5-4-19-6-8-30-18-21(19)17-23/h1-5,7,9,16-17,30H,6,8,10-15,18,29H2,(H,32,35)(H,31,33,34).
What are the key properties of 4-(3-aminophenyl)-N-(2-morpholin-4-ylethyl)-5-[2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-amine?
4-(3-aminophenyl)-N-(2-morpholin-4-ylethyl)-5-[2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-amine has a molecular weight of 528.69 g/mol, XLogP of 3.98, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminophenyl)-N-(2-morpholin-4-ylethyl)-5-[2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-amine is sourced from PubChem (CID 89410375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).