5-(4-methylphenyl)-4-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine

C21H21N5S — CID 95576399

IUPAC5-(4-methylphenyl)-4-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine
SMILESCc1ccc(-c2csc3ncnc(N4CCC[C@H](c5ccn[nH]5)C4)c23)cc1
InChIInChI=1S/C21H21N5S/c1-14-4-6-15(7-5-14)17-12-27-21-19(17)20(22-13-23-21)26-10-2-3-16(11-26)18-8-9-24-25-18/h4-9,12-13,16H,2-3,10-11H2,1H3,(H,24,25)/t16-/m0/s1
InChIKeyHRFFRHILYXISHK-INIZCTEOSA-N
MW375.50 g/mol
LogP4.77
Rot. Bonds3

About 5-(4-methylphenyl)-4-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine

5-(4-methylphenyl)-4-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine (PubChem CID 95576399) has the molecular formula C21H21N5S and a molecular weight of 375.50 g/mol. Its IUPAC name is 5-(4-methylphenyl)-4-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name5-(4-methylphenyl)-4-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine
PubChem CID95576399
Molecular FormulaC21H21N5S
Molecular Weight375.50 g/mol
Exact Mass375.15
IUPAC Name5-(4-methylphenyl)-4-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine
SMILESCc1ccc(-c2csc3ncnc(N4CCC[C@H](c5ccn[nH]5)C4)c23)cc1
InChIInChI=1S/C21H21N5S/c1-14-4-6-15(7-5-14)17-12-27-21-19(17)20(22-13-23-21)26-10-2-3-16(11-26)18-8-9-24-25-18/h4-9,12-13,16H,2-3,10-11H2,1H3,(H,24,25)/t16-/m0/s1
InChIKeyHRFFRHILYXISHK-INIZCTEOSA-N
XLogP4.77
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-4-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine?
The IUPAC name of 5-(4-methylphenyl)-4-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine (CID 95576399) is 5-(4-methylphenyl)-4-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine.
What is the SMILES notation for 5-(4-methylphenyl)-4-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine?
The canonical SMILES for 5-(4-methylphenyl)-4-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine is Cc1ccc(-c2csc3ncnc(N4CCC[C@H](c5ccn[nH]5)C4)c23)cc1.
What is the InChIKey of 5-(4-methylphenyl)-4-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine?
The InChIKey is HRFFRHILYXISHK-INIZCTEOSA-N. The full InChI is InChI=1S/C21H21N5S/c1-14-4-6-15(7-5-14)17-12-27-21-19(17)20(22-13-23-21)26-10-2-3-16(11-26)18-8-9-24-25-18/h4-9,12-13,16H,2-3,10-11H2,1H3,(H,24,25)/t16-/m0/s1.
What are the key properties of 5-(4-methylphenyl)-4-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine?
5-(4-methylphenyl)-4-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine has a molecular weight of 375.50 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-4-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine is sourced from PubChem (CID 95576399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).