4-[3-(dimethylamino)phenyl]-N-ethyl-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-2-amine

C26H30N8OS — CID 86656312

IUPAC4-[3-(dimethylamino)phenyl]-N-ethyl-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-2-amine
SMILESCCNc1nc(-c2cccc(N(C)C)c2)c(-c2ccnc(Nc3ccc(N4CCOCC4)nc3)n2)s1
InChIInChI=1S/C26H30N8OS/c1-4-27-26-32-23(18-6-5-7-20(16-18)33(2)3)24(36-26)21-10-11-28-25(31-21)30-19-8-9-22(29-17-19)34-12-14-35-15-13-34/h5-11,16-17H,4,12-15H2,1-3H3,(H,27,32)(H,28,30,31)
InChIKeyQJTFODZXPRHRJY-UHFFFAOYSA-N
MW502.65 g/mol
LogP4.74
Rot. Bonds8

About 4-[3-(dimethylamino)phenyl]-N-ethyl-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-2-amine

4-[3-(dimethylamino)phenyl]-N-ethyl-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-2-amine (PubChem CID 86656312) has the molecular formula C26H30N8OS and a molecular weight of 502.65 g/mol. Its IUPAC name is 4-[3-(dimethylamino)phenyl]-N-ethyl-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[3-(dimethylamino)phenyl]-N-ethyl-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-2-amine
PubChem CID86656312
Molecular FormulaC26H30N8OS
Molecular Weight502.65 g/mol
Exact Mass502.23
IUPAC Name4-[3-(dimethylamino)phenyl]-N-ethyl-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-2-amine
SMILESCCNc1nc(-c2cccc(N(C)C)c2)c(-c2ccnc(Nc3ccc(N4CCOCC4)nc3)n2)s1
InChIInChI=1S/C26H30N8OS/c1-4-27-26-32-23(18-6-5-7-20(16-18)33(2)3)24(36-26)21-10-11-28-25(31-21)30-19-8-9-22(29-17-19)34-12-14-35-15-13-34/h5-11,16-17H,4,12-15H2,1-3H3,(H,27,32)(H,28,30,31)
InChIKeyQJTFODZXPRHRJY-UHFFFAOYSA-N
XLogP4.74
TPSA91.33 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.65
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(dimethylamino)phenyl]-N-ethyl-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-2-amine?
The IUPAC name of 4-[3-(dimethylamino)phenyl]-N-ethyl-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-2-amine (CID 86656312) is 4-[3-(dimethylamino)phenyl]-N-ethyl-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[3-(dimethylamino)phenyl]-N-ethyl-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-[3-(dimethylamino)phenyl]-N-ethyl-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-2-amine is CCNc1nc(-c2cccc(N(C)C)c2)c(-c2ccnc(Nc3ccc(N4CCOCC4)nc3)n2)s1.
What is the InChIKey of 4-[3-(dimethylamino)phenyl]-N-ethyl-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-2-amine?
The InChIKey is QJTFODZXPRHRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8OS/c1-4-27-26-32-23(18-6-5-7-20(16-18)33(2)3)24(36-26)21-10-11-28-25(31-21)30-19-8-9-22(29-17-19)34-12-14-35-15-13-34/h5-11,16-17H,4,12-15H2,1-3H3,(H,27,32)(H,28,30,31).
What are the key properties of 4-[3-(dimethylamino)phenyl]-N-ethyl-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-2-amine?
4-[3-(dimethylamino)phenyl]-N-ethyl-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-2-amine has a molecular weight of 502.65 g/mol, XLogP of 4.74, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dimethylamino)phenyl]-N-ethyl-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-2-amine is sourced from PubChem (CID 86656312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).