N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-4-[(6-methylsulfinyl-3,8a-dihydroquinazolin-4-yl)oxy]phenyl]acetamide

C24H26FN5O3S — CID 171645691

IUPACN-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-4-[(6-methylsulfinyl-3,8a-dihydroquinazolin-4-yl)oxy]phenyl]acetamide
SMILESCS(=O)C1=CC2=C(Oc3ccc(CC(=O)Nc4cnn(C(C)(C)C)c4)c(F)c3)NC=NC2C=C1
InChIInChI=1S/C24H26FN5O3S/c1-24(2,3)30-13-16(12-28-30)29-22(31)9-15-5-6-17(10-20(15)25)33-23-19-11-18(34(4)32)7-8-21(19)26-14-27-23/h5-8,10-14,21H,9H2,1-4H3,(H,26,27)(H,29,31)
InChIKeyRCMVSZJZCJEZDU-UHFFFAOYSA-N
MW483.57 g/mol
LogP3.38
Rot. Bonds6

About N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-4-[(6-methylsulfinyl-3,8a-dihydroquinazolin-4-yl)oxy]phenyl]acetamide

N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-4-[(6-methylsulfinyl-3,8a-dihydroquinazolin-4-yl)oxy]phenyl]acetamide (PubChem CID 171645691) has the molecular formula C24H26FN5O3S and a molecular weight of 483.57 g/mol. Its IUPAC name is N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-4-[(6-methylsulfinyl-3,8a-dihydroquinazolin-4-yl)oxy]phenyl]acetamide.

Molecular Properties

Compound NameN-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-4-[(6-methylsulfinyl-3,8a-dihydroquinazolin-4-yl)oxy]phenyl]acetamide
PubChem CID171645691
Molecular FormulaC24H26FN5O3S
Molecular Weight483.57 g/mol
Exact Mass483.17
IUPAC NameN-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-4-[(6-methylsulfinyl-3,8a-dihydroquinazolin-4-yl)oxy]phenyl]acetamide
SMILESCS(=O)C1=CC2=C(Oc3ccc(CC(=O)Nc4cnn(C(C)(C)C)c4)c(F)c3)NC=NC2C=C1
InChIInChI=1S/C24H26FN5O3S/c1-24(2,3)30-13-16(12-28-30)29-22(31)9-15-5-6-17(10-20(15)25)33-23-19-11-18(34(4)32)7-8-21(19)26-14-27-23/h5-8,10-14,21H,9H2,1-4H3,(H,26,27)(H,29,31)
InChIKeyRCMVSZJZCJEZDU-UHFFFAOYSA-N
XLogP3.38
TPSA97.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-4-[(6-methylsulfinyl-3,8a-dihydroquinazolin-4-yl)oxy]phenyl]acetamide?
The IUPAC name of N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-4-[(6-methylsulfinyl-3,8a-dihydroquinazolin-4-yl)oxy]phenyl]acetamide (CID 171645691) is N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-4-[(6-methylsulfinyl-3,8a-dihydroquinazolin-4-yl)oxy]phenyl]acetamide.
What is the SMILES notation for N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-4-[(6-methylsulfinyl-3,8a-dihydroquinazolin-4-yl)oxy]phenyl]acetamide?
The canonical SMILES for N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-4-[(6-methylsulfinyl-3,8a-dihydroquinazolin-4-yl)oxy]phenyl]acetamide is CS(=O)C1=CC2=C(Oc3ccc(CC(=O)Nc4cnn(C(C)(C)C)c4)c(F)c3)NC=NC2C=C1.
What is the InChIKey of N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-4-[(6-methylsulfinyl-3,8a-dihydroquinazolin-4-yl)oxy]phenyl]acetamide?
The InChIKey is RCMVSZJZCJEZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O3S/c1-24(2,3)30-13-16(12-28-30)29-22(31)9-15-5-6-17(10-20(15)25)33-23-19-11-18(34(4)32)7-8-21(19)26-14-27-23/h5-8,10-14,21H,9H2,1-4H3,(H,26,27)(H,29,31).
What are the key properties of N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-4-[(6-methylsulfinyl-3,8a-dihydroquinazolin-4-yl)oxy]phenyl]acetamide?
N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-4-[(6-methylsulfinyl-3,8a-dihydroquinazolin-4-yl)oxy]phenyl]acetamide has a molecular weight of 483.57 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-4-[(6-methylsulfinyl-3,8a-dihydroquinazolin-4-yl)oxy]phenyl]acetamide is sourced from PubChem (CID 171645691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).