1-methyl-4-[4-(3-methylphenyl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]piperidin-4-ol

C28H31N5OS — CID 142684882

IUPAC1-methyl-4-[4-(3-methylphenyl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]piperidin-4-ol
SMILESCc1cccc(-c2nc(C3(O)CCN(C)CC3)sc2-c2ccnc(N[C@@H](C)c3ccccc3)n2)c1
InChIInChI=1S/C28H31N5OS/c1-19-8-7-11-22(18-19)24-25(35-26(32-24)28(34)13-16-33(3)17-14-28)23-12-15-29-27(31-23)30-20(2)21-9-5-4-6-10-21/h4-12,15,18,20,34H,13-14,16-17H2,1-3H3,(H,29,30,31)/t20-/m0/s1
InChIKeyHMPBMXIRMVOXRP-FQEVSTJZSA-N
MW485.66 g/mol
LogP5.66
Rot. Bonds6

About 1-methyl-4-[4-(3-methylphenyl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]piperidin-4-ol

1-methyl-4-[4-(3-methylphenyl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]piperidin-4-ol (PubChem CID 142684882) has the molecular formula C28H31N5OS and a molecular weight of 485.66 g/mol. Its IUPAC name is 1-methyl-4-[4-(3-methylphenyl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]piperidin-4-ol.

Molecular Properties

Compound Name1-methyl-4-[4-(3-methylphenyl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]piperidin-4-ol
PubChem CID142684882
Molecular FormulaC28H31N5OS
Molecular Weight485.66 g/mol
Exact Mass485.22
IUPAC Name1-methyl-4-[4-(3-methylphenyl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]piperidin-4-ol
SMILESCc1cccc(-c2nc(C3(O)CCN(C)CC3)sc2-c2ccnc(N[C@@H](C)c3ccccc3)n2)c1
InChIInChI=1S/C28H31N5OS/c1-19-8-7-11-22(18-19)24-25(35-26(32-24)28(34)13-16-33(3)17-14-28)23-12-15-29-27(31-23)30-20(2)21-9-5-4-6-10-21/h4-12,15,18,20,34H,13-14,16-17H2,1-3H3,(H,29,30,31)/t20-/m0/s1
InChIKeyHMPBMXIRMVOXRP-FQEVSTJZSA-N
XLogP5.66
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.66
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[4-(3-methylphenyl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]piperidin-4-ol?
The IUPAC name of 1-methyl-4-[4-(3-methylphenyl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]piperidin-4-ol (CID 142684882) is 1-methyl-4-[4-(3-methylphenyl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]piperidin-4-ol.
What is the SMILES notation for 1-methyl-4-[4-(3-methylphenyl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]piperidin-4-ol?
The canonical SMILES for 1-methyl-4-[4-(3-methylphenyl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]piperidin-4-ol is Cc1cccc(-c2nc(C3(O)CCN(C)CC3)sc2-c2ccnc(N[C@@H](C)c3ccccc3)n2)c1.
What is the InChIKey of 1-methyl-4-[4-(3-methylphenyl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]piperidin-4-ol?
The InChIKey is HMPBMXIRMVOXRP-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H31N5OS/c1-19-8-7-11-22(18-19)24-25(35-26(32-24)28(34)13-16-33(3)17-14-28)23-12-15-29-27(31-23)30-20(2)21-9-5-4-6-10-21/h4-12,15,18,20,34H,13-14,16-17H2,1-3H3,(H,29,30,31)/t20-/m0/s1.
What are the key properties of 1-methyl-4-[4-(3-methylphenyl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]piperidin-4-ol?
1-methyl-4-[4-(3-methylphenyl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]piperidin-4-ol has a molecular weight of 485.66 g/mol, XLogP of 5.66, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-(3-methylphenyl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]piperidin-4-ol is sourced from PubChem (CID 142684882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).