6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-[2-(diethylamino)pyrimidin-5-yl]phenyl]ethyl]-2-methylpyrimidin-4-amine

C28H29N7S — CID 127024431

IUPAC6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-[2-(diethylamino)pyrimidin-5-yl]phenyl]ethyl]-2-methylpyrimidin-4-amine
SMILESCCN(CC)c1ncc(-c2cccc([C@H](C)Nc3cc(-c4ccc5ncsc5c4)nc(C)n3)c2)cn1
InChIInChI=1S/C28H29N7S/c1-5-35(6-2)28-29-15-23(16-30-28)21-9-7-8-20(12-21)18(3)32-27-14-25(33-19(4)34-27)22-10-11-24-26(13-22)36-17-31-24/h7-18H,5-6H2,1-4H3,(H,32,33,34)/t18-/m0/s1
InChIKeyXWXHJDYXGQUHLZ-SFHVURJKSA-N
MW495.66 g/mol
LogP6.54
Rot. Bonds8

About 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-[2-(diethylamino)pyrimidin-5-yl]phenyl]ethyl]-2-methylpyrimidin-4-amine

6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-[2-(diethylamino)pyrimidin-5-yl]phenyl]ethyl]-2-methylpyrimidin-4-amine (PubChem CID 127024431) has the molecular formula C28H29N7S and a molecular weight of 495.66 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-[2-(diethylamino)pyrimidin-5-yl]phenyl]ethyl]-2-methylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-[2-(diethylamino)pyrimidin-5-yl]phenyl]ethyl]-2-methylpyrimidin-4-amine
PubChem CID127024431
Molecular FormulaC28H29N7S
Molecular Weight495.66 g/mol
Exact Mass495.22
IUPAC Name6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-[2-(diethylamino)pyrimidin-5-yl]phenyl]ethyl]-2-methylpyrimidin-4-amine
SMILESCCN(CC)c1ncc(-c2cccc([C@H](C)Nc3cc(-c4ccc5ncsc5c4)nc(C)n3)c2)cn1
InChIInChI=1S/C28H29N7S/c1-5-35(6-2)28-29-15-23(16-30-28)21-9-7-8-20(12-21)18(3)32-27-14-25(33-19(4)34-27)22-10-11-24-26(13-22)36-17-31-24/h7-18H,5-6H2,1-4H3,(H,32,33,34)/t18-/m0/s1
InChIKeyXWXHJDYXGQUHLZ-SFHVURJKSA-N
XLogP6.54
TPSA79.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.66
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-[2-(diethylamino)pyrimidin-5-yl]phenyl]ethyl]-2-methylpyrimidin-4-amine?
The IUPAC name of 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-[2-(diethylamino)pyrimidin-5-yl]phenyl]ethyl]-2-methylpyrimidin-4-amine (CID 127024431) is 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-[2-(diethylamino)pyrimidin-5-yl]phenyl]ethyl]-2-methylpyrimidin-4-amine.
What is the SMILES notation for 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-[2-(diethylamino)pyrimidin-5-yl]phenyl]ethyl]-2-methylpyrimidin-4-amine?
The canonical SMILES for 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-[2-(diethylamino)pyrimidin-5-yl]phenyl]ethyl]-2-methylpyrimidin-4-amine is CCN(CC)c1ncc(-c2cccc([C@H](C)Nc3cc(-c4ccc5ncsc5c4)nc(C)n3)c2)cn1.
What is the InChIKey of 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-[2-(diethylamino)pyrimidin-5-yl]phenyl]ethyl]-2-methylpyrimidin-4-amine?
The InChIKey is XWXHJDYXGQUHLZ-SFHVURJKSA-N. The full InChI is InChI=1S/C28H29N7S/c1-5-35(6-2)28-29-15-23(16-30-28)21-9-7-8-20(12-21)18(3)32-27-14-25(33-19(4)34-27)22-10-11-24-26(13-22)36-17-31-24/h7-18H,5-6H2,1-4H3,(H,32,33,34)/t18-/m0/s1.
What are the key properties of 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-[2-(diethylamino)pyrimidin-5-yl]phenyl]ethyl]-2-methylpyrimidin-4-amine?
6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-[2-(diethylamino)pyrimidin-5-yl]phenyl]ethyl]-2-methylpyrimidin-4-amine has a molecular weight of 495.66 g/mol, XLogP of 6.54, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-[2-(diethylamino)pyrimidin-5-yl]phenyl]ethyl]-2-methylpyrimidin-4-amine is sourced from PubChem (CID 127024431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).