N-(5-cyclopropyl-1H-pyrazol-3-yl)-8-fluoro-2-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine

C21H21FN6O2S2 — CID 170982428

IUPACN-(5-cyclopropyl-1H-pyrazol-3-yl)-8-fluoro-2-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine
SMILESCS(=O)(=O)[C@H]1CCN(c2nc(Nc3cc(C4CC4)[nH]n3)c3sc4ccc(F)cc4c3n2)C1
InChIInChI=1S/C21H21FN6O2S2/c1-32(29,30)13-6-7-28(10-13)21-24-18-14-8-12(22)4-5-16(14)31-19(18)20(25-21)23-17-9-15(26-27-17)11-2-3-11/h4-5,8-9,11,13H,2-3,6-7,10H2,1H3,(H2,23,24,25,26,27)/t13-/m0/s1
InChIKeyWVRJUEIVVYHUGB-ZDUSSCGKSA-N
MW472.57 g/mol
LogP3.95
Rot. Bonds5

About N-(5-cyclopropyl-1H-pyrazol-3-yl)-8-fluoro-2-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine

N-(5-cyclopropyl-1H-pyrazol-3-yl)-8-fluoro-2-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine (PubChem CID 170982428) has the molecular formula C21H21FN6O2S2 and a molecular weight of 472.57 g/mol. Its IUPAC name is N-(5-cyclopropyl-1H-pyrazol-3-yl)-8-fluoro-2-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(5-cyclopropyl-1H-pyrazol-3-yl)-8-fluoro-2-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine
PubChem CID170982428
Molecular FormulaC21H21FN6O2S2
Molecular Weight472.57 g/mol
Exact Mass472.12
IUPAC NameN-(5-cyclopropyl-1H-pyrazol-3-yl)-8-fluoro-2-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine
SMILESCS(=O)(=O)[C@H]1CCN(c2nc(Nc3cc(C4CC4)[nH]n3)c3sc4ccc(F)cc4c3n2)C1
InChIInChI=1S/C21H21FN6O2S2/c1-32(29,30)13-6-7-28(10-13)21-24-18-14-8-12(22)4-5-16(14)31-19(18)20(25-21)23-17-9-15(26-27-17)11-2-3-11/h4-5,8-9,11,13H,2-3,6-7,10H2,1H3,(H2,23,24,25,26,27)/t13-/m0/s1
InChIKeyWVRJUEIVVYHUGB-ZDUSSCGKSA-N
XLogP3.95
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(5-cyclopropyl-1H-pyrazol-3-yl)-8-fluoro-2-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-(5-cyclopropyl-1H-pyrazol-3-yl)-8-fluoro-2-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine (CID 170982428) is N-(5-cyclopropyl-1H-pyrazol-3-yl)-8-fluoro-2-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-(5-cyclopropyl-1H-pyrazol-3-yl)-8-fluoro-2-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-(5-cyclopropyl-1H-pyrazol-3-yl)-8-fluoro-2-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine is CS(=O)(=O)[C@H]1CCN(c2nc(Nc3cc(C4CC4)[nH]n3)c3sc4ccc(F)cc4c3n2)C1.
What is the InChIKey of N-(5-cyclopropyl-1H-pyrazol-3-yl)-8-fluoro-2-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
The InChIKey is WVRJUEIVVYHUGB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H21FN6O2S2/c1-32(29,30)13-6-7-28(10-13)21-24-18-14-8-12(22)4-5-16(14)31-19(18)20(25-21)23-17-9-15(26-27-17)11-2-3-11/h4-5,8-9,11,13H,2-3,6-7,10H2,1H3,(H2,23,24,25,26,27)/t13-/m0/s1.
What are the key properties of N-(5-cyclopropyl-1H-pyrazol-3-yl)-8-fluoro-2-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
N-(5-cyclopropyl-1H-pyrazol-3-yl)-8-fluoro-2-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine has a molecular weight of 472.57 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyclopropyl-1H-pyrazol-3-yl)-8-fluoro-2-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 170982428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).