6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(2-methyl-4-pyridinyl)phenyl]ethyl]pyrimidin-4-amine;5-[(1S)-1-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine

C55H52N10OS — CID 175167680

IUPAC6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(2-methyl-4-pyridinyl)phenyl]ethyl]pyrimidin-4-amine;5-[(1S)-1-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
SMILESCc1cc(-c2cccc(C(C)Nc3cc(-c4ccc5ncsc5c4)nc(C)n3)c2)ccn1.Cc1nc(N)c([C@@H](C)c2cccc(-c3ccc(N(C)C)nc3)c2)c(-c2ccc3occ(C)c3c2)n1
InChIInChI=1S/C29H29N5O.C26H23N5S/c1-17-16-35-25-11-9-22(14-24(17)25)28-27(29(30)33-19(3)32-28)18(2)20-7-6-8-21(13-20)23-10-12-26(31-15-23)34(4)5;1-16-11-21(9-10-27-16)20-6-4-5-19(12-20)17(2)29-26-14-24(30-18(3)31-26)22-7-8-23-25(13-22)32-15-28-23/h6-16,18H,1-5H3,(H2,30,32,33);4-15,17H,1-3H3,(H,29,30,31)/t18-;/m0./s1
InChIKeyCMICUWDJUGNWHT-FERBBOLQSA-N
MW901.16 g/mol
LogP12.97
Rot. Bonds10

About 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(2-methyl-4-pyridinyl)phenyl]ethyl]pyrimidin-4-amine;5-[(1S)-1-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine

6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(2-methyl-4-pyridinyl)phenyl]ethyl]pyrimidin-4-amine;5-[(1S)-1-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine (PubChem CID 175167680) has the molecular formula C55H52N10OS and a molecular weight of 901.16 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(2-methyl-4-pyridinyl)phenyl]ethyl]pyrimidin-4-amine;5-[(1S)-1-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(2-methyl-4-pyridinyl)phenyl]ethyl]pyrimidin-4-amine;5-[(1S)-1-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
PubChem CID175167680
Molecular FormulaC55H52N10OS
Molecular Weight901.16 g/mol
Exact Mass900.40
IUPAC Name6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(2-methyl-4-pyridinyl)phenyl]ethyl]pyrimidin-4-amine;5-[(1S)-1-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
SMILESCc1cc(-c2cccc(C(C)Nc3cc(-c4ccc5ncsc5c4)nc(C)n3)c2)ccn1.Cc1nc(N)c([C@@H](C)c2cccc(-c3ccc(N(C)C)nc3)c2)c(-c2ccc3occ(C)c3c2)n1
InChIInChI=1S/C29H29N5O.C26H23N5S/c1-17-16-35-25-11-9-22(14-24(17)25)28-27(29(30)33-19(3)32-28)18(2)20-7-6-8-21(13-20)23-10-12-26(31-15-23)34(4)5;1-16-11-21(9-10-27-16)20-6-4-5-19(12-20)17(2)29-26-14-24(30-18(3)31-26)22-7-8-23-25(13-22)32-15-28-23/h6-16,18H,1-5H3,(H2,30,32,33);4-15,17H,1-3H3,(H,29,30,31)/t18-;/m0./s1
InChIKeyCMICUWDJUGNWHT-FERBBOLQSA-N
XLogP12.97
TPSA144.66 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500901.16
LogP ≤ 512.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(2-methyl-4-pyridinyl)phenyl]ethyl]pyrimidin-4-amine;5-[(1S)-1-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(2-methyl-4-pyridinyl)phenyl]ethyl]pyrimidin-4-amine;5-[(1S)-1-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?
The IUPAC name of 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(2-methyl-4-pyridinyl)phenyl]ethyl]pyrimidin-4-amine;5-[(1S)-1-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine (CID 175167680) is 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(2-methyl-4-pyridinyl)phenyl]ethyl]pyrimidin-4-amine;5-[(1S)-1-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine.
What is the SMILES notation for 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(2-methyl-4-pyridinyl)phenyl]ethyl]pyrimidin-4-amine;5-[(1S)-1-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?
The canonical SMILES for 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(2-methyl-4-pyridinyl)phenyl]ethyl]pyrimidin-4-amine;5-[(1S)-1-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine is Cc1cc(-c2cccc(C(C)Nc3cc(-c4ccc5ncsc5c4)nc(C)n3)c2)ccn1.Cc1nc(N)c([C@@H](C)c2cccc(-c3ccc(N(C)C)nc3)c2)c(-c2ccc3occ(C)c3c2)n1.
What is the InChIKey of 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(2-methyl-4-pyridinyl)phenyl]ethyl]pyrimidin-4-amine;5-[(1S)-1-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?
The InChIKey is CMICUWDJUGNWHT-FERBBOLQSA-N. The full InChI is InChI=1S/C29H29N5O.C26H23N5S/c1-17-16-35-25-11-9-22(14-24(17)25)28-27(29(30)33-19(3)32-28)18(2)20-7-6-8-21(13-20)23-10-12-26(31-15-23)34(4)5;1-16-11-21(9-10-27-16)20-6-4-5-19(12-20)17(2)29-26-14-24(30-18(3)31-26)22-7-8-23-25(13-22)32-15-28-23/h6-16,18H,1-5H3,(H2,30,32,33);4-15,17H,1-3H3,(H,29,30,31)/t18-;/m0./s1.
What are the key properties of 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(2-methyl-4-pyridinyl)phenyl]ethyl]pyrimidin-4-amine;5-[(1S)-1-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?
6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(2-methyl-4-pyridinyl)phenyl]ethyl]pyrimidin-4-amine;5-[(1S)-1-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine has a molecular weight of 901.16 g/mol, XLogP of 12.97, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(2-methyl-4-pyridinyl)phenyl]ethyl]pyrimidin-4-amine;5-[(1S)-1-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine is sourced from PubChem (CID 175167680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).