3-[4-[2-[4-[(2S,4R)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-1,3-benzothiazol-5-yl]acetyl]pyrimidin-2-yl]-2-fluoro-4-methoxybenzonitrile

C27H25FN6O3S — CID 161204698

IUPAC3-[4-[2-[4-[(2S,4R)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-1,3-benzothiazol-5-yl]acetyl]pyrimidin-2-yl]-2-fluoro-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(F)c1-c1nccc(C(=O)Cc2ccc3sc(C)nc3c2N2C[C@H](N)C[C@H]2CO)n1
InChIInChI=1S/C27H25FN6O3S/c1-14-32-25-22(38-14)6-4-15(26(25)34-12-17(30)10-18(34)13-35)9-20(36)19-7-8-31-27(33-19)23-21(37-2)5-3-16(11-29)24(23)28/h3-8,17-18,35H,9-10,12-13,30H2,1-2H3/t17-,18+/m1/s1
InChIKeyUVLCNHHLDHPSHZ-MSOLQXFVSA-N
MW532.60 g/mol
LogP3.40
Rot. Bonds7

About 3-[4-[2-[4-[(2S,4R)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-1,3-benzothiazol-5-yl]acetyl]pyrimidin-2-yl]-2-fluoro-4-methoxybenzonitrile

3-[4-[2-[4-[(2S,4R)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-1,3-benzothiazol-5-yl]acetyl]pyrimidin-2-yl]-2-fluoro-4-methoxybenzonitrile (PubChem CID 161204698) has the molecular formula C27H25FN6O3S and a molecular weight of 532.60 g/mol. Its IUPAC name is 3-[4-[2-[4-[(2S,4R)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-1,3-benzothiazol-5-yl]acetyl]pyrimidin-2-yl]-2-fluoro-4-methoxybenzonitrile.

Molecular Properties

Compound Name3-[4-[2-[4-[(2S,4R)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-1,3-benzothiazol-5-yl]acetyl]pyrimidin-2-yl]-2-fluoro-4-methoxybenzonitrile
PubChem CID161204698
Molecular FormulaC27H25FN6O3S
Molecular Weight532.60 g/mol
Exact Mass532.17
IUPAC Name3-[4-[2-[4-[(2S,4R)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-1,3-benzothiazol-5-yl]acetyl]pyrimidin-2-yl]-2-fluoro-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(F)c1-c1nccc(C(=O)Cc2ccc3sc(C)nc3c2N2C[C@H](N)C[C@H]2CO)n1
InChIInChI=1S/C27H25FN6O3S/c1-14-32-25-22(38-14)6-4-15(26(25)34-12-17(30)10-18(34)13-35)9-20(36)19-7-8-31-27(33-19)23-21(37-2)5-3-16(11-29)24(23)28/h3-8,17-18,35H,9-10,12-13,30H2,1-2H3/t17-,18+/m1/s1
InChIKeyUVLCNHHLDHPSHZ-MSOLQXFVSA-N
XLogP3.40
TPSA138.25 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.60
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[4-[2-[4-[(2S,4R)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-1,3-benzothiazol-5-yl]acetyl]pyrimidin-2-yl]-2-fluoro-4-methoxybenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-[(2S,4R)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-1,3-benzothiazol-5-yl]acetyl]pyrimidin-2-yl]-2-fluoro-4-methoxybenzonitrile?
The IUPAC name of 3-[4-[2-[4-[(2S,4R)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-1,3-benzothiazol-5-yl]acetyl]pyrimidin-2-yl]-2-fluoro-4-methoxybenzonitrile (CID 161204698) is 3-[4-[2-[4-[(2S,4R)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-1,3-benzothiazol-5-yl]acetyl]pyrimidin-2-yl]-2-fluoro-4-methoxybenzonitrile.
What is the SMILES notation for 3-[4-[2-[4-[(2S,4R)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-1,3-benzothiazol-5-yl]acetyl]pyrimidin-2-yl]-2-fluoro-4-methoxybenzonitrile?
The canonical SMILES for 3-[4-[2-[4-[(2S,4R)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-1,3-benzothiazol-5-yl]acetyl]pyrimidin-2-yl]-2-fluoro-4-methoxybenzonitrile is COc1ccc(C#N)c(F)c1-c1nccc(C(=O)Cc2ccc3sc(C)nc3c2N2C[C@H](N)C[C@H]2CO)n1.
What is the InChIKey of 3-[4-[2-[4-[(2S,4R)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-1,3-benzothiazol-5-yl]acetyl]pyrimidin-2-yl]-2-fluoro-4-methoxybenzonitrile?
The InChIKey is UVLCNHHLDHPSHZ-MSOLQXFVSA-N. The full InChI is InChI=1S/C27H25FN6O3S/c1-14-32-25-22(38-14)6-4-15(26(25)34-12-17(30)10-18(34)13-35)9-20(36)19-7-8-31-27(33-19)23-21(37-2)5-3-16(11-29)24(23)28/h3-8,17-18,35H,9-10,12-13,30H2,1-2H3/t17-,18+/m1/s1.
What are the key properties of 3-[4-[2-[4-[(2S,4R)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-1,3-benzothiazol-5-yl]acetyl]pyrimidin-2-yl]-2-fluoro-4-methoxybenzonitrile?
3-[4-[2-[4-[(2S,4R)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-1,3-benzothiazol-5-yl]acetyl]pyrimidin-2-yl]-2-fluoro-4-methoxybenzonitrile has a molecular weight of 532.60 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[4-[(2S,4R)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-1,3-benzothiazol-5-yl]acetyl]pyrimidin-2-yl]-2-fluoro-4-methoxybenzonitrile is sourced from PubChem (CID 161204698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).