1-[5-[3-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperidin-4-ol

C29H29N7OS — CID 70978250

IUPAC1-[5-[3-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperidin-4-ol
SMILESCc1nc(N[C@@H](C)c2cccc(-c3cnc(N4CCC(O)CC4)nc3)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C29H29N7OS/c1-18(33-28-14-26(34-19(2)35-28)22-6-7-25-27(13-22)38-17-32-25)20-4-3-5-21(12-20)23-15-30-29(31-16-23)36-10-8-24(37)9-11-36/h3-7,12-18,24,37H,8-11H2,1-2H3,(H,33,34,35)/t18-/m0/s1
InChIKeyGLBXKXLHYHGVEG-SFHVURJKSA-N
MW523.67 g/mol
LogP5.65
Rot. Bonds6

About 1-[5-[3-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperidin-4-ol

1-[5-[3-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperidin-4-ol (PubChem CID 70978250) has the molecular formula C29H29N7OS and a molecular weight of 523.67 g/mol. Its IUPAC name is 1-[5-[3-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperidin-4-ol.

Molecular Properties

Compound Name1-[5-[3-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperidin-4-ol
PubChem CID70978250
Molecular FormulaC29H29N7OS
Molecular Weight523.67 g/mol
Exact Mass523.22
IUPAC Name1-[5-[3-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperidin-4-ol
SMILESCc1nc(N[C@@H](C)c2cccc(-c3cnc(N4CCC(O)CC4)nc3)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C29H29N7OS/c1-18(33-28-14-26(34-19(2)35-28)22-6-7-25-27(13-22)38-17-32-25)20-4-3-5-21(12-20)23-15-30-29(31-16-23)36-10-8-24(37)9-11-36/h3-7,12-18,24,37H,8-11H2,1-2H3,(H,33,34,35)/t18-/m0/s1
InChIKeyGLBXKXLHYHGVEG-SFHVURJKSA-N
XLogP5.65
TPSA99.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.67
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperidin-4-ol?
The IUPAC name of 1-[5-[3-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperidin-4-ol (CID 70978250) is 1-[5-[3-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperidin-4-ol.
What is the SMILES notation for 1-[5-[3-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperidin-4-ol?
The canonical SMILES for 1-[5-[3-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperidin-4-ol is Cc1nc(N[C@@H](C)c2cccc(-c3cnc(N4CCC(O)CC4)nc3)c2)cc(-c2ccc3ncsc3c2)n1.
What is the InChIKey of 1-[5-[3-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperidin-4-ol?
The InChIKey is GLBXKXLHYHGVEG-SFHVURJKSA-N. The full InChI is InChI=1S/C29H29N7OS/c1-18(33-28-14-26(34-19(2)35-28)22-6-7-25-27(13-22)38-17-32-25)20-4-3-5-21(12-20)23-15-30-29(31-16-23)36-10-8-24(37)9-11-36/h3-7,12-18,24,37H,8-11H2,1-2H3,(H,33,34,35)/t18-/m0/s1.
What are the key properties of 1-[5-[3-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperidin-4-ol?
1-[5-[3-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperidin-4-ol has a molecular weight of 523.67 g/mol, XLogP of 5.65, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperidin-4-ol is sourced from PubChem (CID 70978250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).