[1-[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]-3-methylpyrazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone

C21H23FN6O2 — CID 58513647

IUPAC[1-[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]-3-methylpyrazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
SMILESCc1cc(C)cc(Nc2ncc(F)c(-n3cc(C(=O)N4CC[C@@H](O)C4)c(C)n3)n2)c1
InChIInChI=1S/C21H23FN6O2/c1-12-6-13(2)8-15(7-12)24-21-23-9-18(22)19(25-21)28-11-17(14(3)26-28)20(30)27-5-4-16(29)10-27/h6-9,11,16,29H,4-5,10H2,1-3H3,(H,23,24,25)/t16-/m1/s1
InChIKeyOUISKHDMTFVSTL-MRXNPFEDSA-N
MW410.45 g/mol
LogP2.68
Rot. Bonds4

About [1-[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]-3-methylpyrazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone

[1-[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]-3-methylpyrazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone (PubChem CID 58513647) has the molecular formula C21H23FN6O2 and a molecular weight of 410.45 g/mol. Its IUPAC name is [1-[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]-3-methylpyrazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[1-[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]-3-methylpyrazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
PubChem CID58513647
Molecular FormulaC21H23FN6O2
Molecular Weight410.45 g/mol
Exact Mass410.19
IUPAC Name[1-[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]-3-methylpyrazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
SMILESCc1cc(C)cc(Nc2ncc(F)c(-n3cc(C(=O)N4CC[C@@H](O)C4)c(C)n3)n2)c1
InChIInChI=1S/C21H23FN6O2/c1-12-6-13(2)8-15(7-12)24-21-23-9-18(22)19(25-21)28-11-17(14(3)26-28)20(30)27-5-4-16(29)10-27/h6-9,11,16,29H,4-5,10H2,1-3H3,(H,23,24,25)/t16-/m1/s1
InChIKeyOUISKHDMTFVSTL-MRXNPFEDSA-N
XLogP2.68
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]-3-methylpyrazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?
The IUPAC name of [1-[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]-3-methylpyrazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone (CID 58513647) is [1-[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]-3-methylpyrazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone.
What is the SMILES notation for [1-[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]-3-methylpyrazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?
The canonical SMILES for [1-[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]-3-methylpyrazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone is Cc1cc(C)cc(Nc2ncc(F)c(-n3cc(C(=O)N4CC[C@@H](O)C4)c(C)n3)n2)c1.
What is the InChIKey of [1-[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]-3-methylpyrazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?
The InChIKey is OUISKHDMTFVSTL-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H23FN6O2/c1-12-6-13(2)8-15(7-12)24-21-23-9-18(22)19(25-21)28-11-17(14(3)26-28)20(30)27-5-4-16(29)10-27/h6-9,11,16,29H,4-5,10H2,1-3H3,(H,23,24,25)/t16-/m1/s1.
What are the key properties of [1-[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]-3-methylpyrazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?
[1-[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]-3-methylpyrazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone has a molecular weight of 410.45 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]-3-methylpyrazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 58513647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).