N-(2-ethylphenyl)-5-[2-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-amine

C27H30N6O2S — CID 87649783

IUPACN-(2-ethylphenyl)-5-[2-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-amine
SMILESCCc1ccccc1Nc1nc(C)c(-c2ccnc(Nc3ccc(N4CCOCC4)c(OC)c3)n2)s1
InChIInChI=1S/C27H30N6O2S/c1-4-19-7-5-6-8-21(19)32-27-29-18(2)25(36-27)22-11-12-28-26(31-22)30-20-9-10-23(24(17-20)34-3)33-13-15-35-16-14-33/h5-12,17H,4,13-16H2,1-3H3,(H,29,32)(H,28,30,31)
InChIKeyLLIJVNISDRZNOD-UHFFFAOYSA-N
MW502.64 g/mol
LogP5.80
Rot. Bonds8

About N-(2-ethylphenyl)-5-[2-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-amine

N-(2-ethylphenyl)-5-[2-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-amine (PubChem CID 87649783) has the molecular formula C27H30N6O2S and a molecular weight of 502.64 g/mol. Its IUPAC name is N-(2-ethylphenyl)-5-[2-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-(2-ethylphenyl)-5-[2-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-amine
PubChem CID87649783
Molecular FormulaC27H30N6O2S
Molecular Weight502.64 g/mol
Exact Mass502.22
IUPAC NameN-(2-ethylphenyl)-5-[2-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-amine
SMILESCCc1ccccc1Nc1nc(C)c(-c2ccnc(Nc3ccc(N4CCOCC4)c(OC)c3)n2)s1
InChIInChI=1S/C27H30N6O2S/c1-4-19-7-5-6-8-21(19)32-27-29-18(2)25(36-27)22-11-12-28-26(31-22)30-20-9-10-23(24(17-20)34-3)33-13-15-35-16-14-33/h5-12,17H,4,13-16H2,1-3H3,(H,29,32)(H,28,30,31)
InChIKeyLLIJVNISDRZNOD-UHFFFAOYSA-N
XLogP5.80
TPSA84.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.64
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethylphenyl)-5-[2-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-amine?
The IUPAC name of N-(2-ethylphenyl)-5-[2-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-amine (CID 87649783) is N-(2-ethylphenyl)-5-[2-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-(2-ethylphenyl)-5-[2-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-amine?
The canonical SMILES for N-(2-ethylphenyl)-5-[2-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-amine is CCc1ccccc1Nc1nc(C)c(-c2ccnc(Nc3ccc(N4CCOCC4)c(OC)c3)n2)s1.
What is the InChIKey of N-(2-ethylphenyl)-5-[2-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-amine?
The InChIKey is LLIJVNISDRZNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O2S/c1-4-19-7-5-6-8-21(19)32-27-29-18(2)25(36-27)22-11-12-28-26(31-22)30-20-9-10-23(24(17-20)34-3)33-13-15-35-16-14-33/h5-12,17H,4,13-16H2,1-3H3,(H,29,32)(H,28,30,31).
What are the key properties of N-(2-ethylphenyl)-5-[2-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-amine?
N-(2-ethylphenyl)-5-[2-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-amine has a molecular weight of 502.64 g/mol, XLogP of 5.80, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylphenyl)-5-[2-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 87649783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).