4-[5-amino-2-[(4-fluorophenyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-N-(3-methylphenyl)piperazine-1-carboxamide

C24H24FN7OS — CID 46916475

IUPAC4-[5-amino-2-[(4-fluorophenyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-N-(3-methylphenyl)piperazine-1-carboxamide
SMILESCc1cccc(NC(=O)N2CCN(c3nc(N)nc4sc(Cc5ccc(F)cc5)nc34)CC2)c1
InChIInChI=1S/C24H24FN7OS/c1-15-3-2-4-18(13-15)27-24(33)32-11-9-31(10-12-32)21-20-22(30-23(26)29-21)34-19(28-20)14-16-5-7-17(25)8-6-16/h2-8,13H,9-12,14H2,1H3,(H,27,33)(H2,26,29,30)
InChIKeyATOHKUMFBXFQRR-UHFFFAOYSA-N
MW477.57 g/mol
LogP4.06
Rot. Bonds4

About 4-[5-amino-2-[(4-fluorophenyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-N-(3-methylphenyl)piperazine-1-carboxamide

4-[5-amino-2-[(4-fluorophenyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-N-(3-methylphenyl)piperazine-1-carboxamide (PubChem CID 46916475) has the molecular formula C24H24FN7OS and a molecular weight of 477.57 g/mol. Its IUPAC name is 4-[5-amino-2-[(4-fluorophenyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-N-(3-methylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[5-amino-2-[(4-fluorophenyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-N-(3-methylphenyl)piperazine-1-carboxamide
PubChem CID46916475
Molecular FormulaC24H24FN7OS
Molecular Weight477.57 g/mol
Exact Mass477.17
IUPAC Name4-[5-amino-2-[(4-fluorophenyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-N-(3-methylphenyl)piperazine-1-carboxamide
SMILESCc1cccc(NC(=O)N2CCN(c3nc(N)nc4sc(Cc5ccc(F)cc5)nc34)CC2)c1
InChIInChI=1S/C24H24FN7OS/c1-15-3-2-4-18(13-15)27-24(33)32-11-9-31(10-12-32)21-20-22(30-23(26)29-21)34-19(28-20)14-16-5-7-17(25)8-6-16/h2-8,13H,9-12,14H2,1H3,(H,27,33)(H2,26,29,30)
InChIKeyATOHKUMFBXFQRR-UHFFFAOYSA-N
XLogP4.06
TPSA100.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-2-[(4-fluorophenyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-N-(3-methylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[5-amino-2-[(4-fluorophenyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-N-(3-methylphenyl)piperazine-1-carboxamide (CID 46916475) is 4-[5-amino-2-[(4-fluorophenyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-N-(3-methylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[5-amino-2-[(4-fluorophenyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-N-(3-methylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[5-amino-2-[(4-fluorophenyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-N-(3-methylphenyl)piperazine-1-carboxamide is Cc1cccc(NC(=O)N2CCN(c3nc(N)nc4sc(Cc5ccc(F)cc5)nc34)CC2)c1.
What is the InChIKey of 4-[5-amino-2-[(4-fluorophenyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-N-(3-methylphenyl)piperazine-1-carboxamide?
The InChIKey is ATOHKUMFBXFQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN7OS/c1-15-3-2-4-18(13-15)27-24(33)32-11-9-31(10-12-32)21-20-22(30-23(26)29-21)34-19(28-20)14-16-5-7-17(25)8-6-16/h2-8,13H,9-12,14H2,1H3,(H,27,33)(H2,26,29,30).
What are the key properties of 4-[5-amino-2-[(4-fluorophenyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-N-(3-methylphenyl)piperazine-1-carboxamide?
4-[5-amino-2-[(4-fluorophenyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-N-(3-methylphenyl)piperazine-1-carboxamide has a molecular weight of 477.57 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-amino-2-[(4-fluorophenyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-N-(3-methylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 46916475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).