4-(5-cyclopropyl-6-methoxypyrazolo[1,5-a]pyrimidin-3-yl)-5-fluoro-N-(4-fluoropyrrolidin-3-yl)pyrimidin-2-amine

C18H19F2N7O — CID 171505733

IUPAC4-(5-cyclopropyl-6-methoxypyrazolo[1,5-a]pyrimidin-3-yl)-5-fluoro-N-(4-fluoropyrrolidin-3-yl)pyrimidin-2-amine
SMILESCOc1cn2ncc(-c3nc(NC4CNCC4F)ncc3F)c2nc1C1CC1
InChIInChI=1S/C18H19F2N7O/c1-28-14-8-27-17(25-15(14)9-2-3-9)10(4-23-27)16-12(20)6-22-18(26-16)24-13-7-21-5-11(13)19/h4,6,8-9,11,13,21H,2-3,5,7H2,1H3,(H,22,24,26)
InChIKeyYITODANSODSLFC-UHFFFAOYSA-N
MW387.39 g/mol
LogP1.93
Rot. Bonds5

About 4-(5-cyclopropyl-6-methoxypyrazolo[1,5-a]pyrimidin-3-yl)-5-fluoro-N-(4-fluoropyrrolidin-3-yl)pyrimidin-2-amine

4-(5-cyclopropyl-6-methoxypyrazolo[1,5-a]pyrimidin-3-yl)-5-fluoro-N-(4-fluoropyrrolidin-3-yl)pyrimidin-2-amine (PubChem CID 171505733) has the molecular formula C18H19F2N7O and a molecular weight of 387.39 g/mol. Its IUPAC name is 4-(5-cyclopropyl-6-methoxypyrazolo[1,5-a]pyrimidin-3-yl)-5-fluoro-N-(4-fluoropyrrolidin-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(5-cyclopropyl-6-methoxypyrazolo[1,5-a]pyrimidin-3-yl)-5-fluoro-N-(4-fluoropyrrolidin-3-yl)pyrimidin-2-amine
PubChem CID171505733
Molecular FormulaC18H19F2N7O
Molecular Weight387.39 g/mol
Exact Mass387.16
IUPAC Name4-(5-cyclopropyl-6-methoxypyrazolo[1,5-a]pyrimidin-3-yl)-5-fluoro-N-(4-fluoropyrrolidin-3-yl)pyrimidin-2-amine
SMILESCOc1cn2ncc(-c3nc(NC4CNCC4F)ncc3F)c2nc1C1CC1
InChIInChI=1S/C18H19F2N7O/c1-28-14-8-27-17(25-15(14)9-2-3-9)10(4-23-27)16-12(20)6-22-18(26-16)24-13-7-21-5-11(13)19/h4,6,8-9,11,13,21H,2-3,5,7H2,1H3,(H,22,24,26)
InChIKeyYITODANSODSLFC-UHFFFAOYSA-N
XLogP1.93
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(5-cyclopropyl-6-methoxypyrazolo[1,5-a]pyrimidin-3-yl)-5-fluoro-N-(4-fluoropyrrolidin-3-yl)pyrimidin-2-amine?
The IUPAC name of 4-(5-cyclopropyl-6-methoxypyrazolo[1,5-a]pyrimidin-3-yl)-5-fluoro-N-(4-fluoropyrrolidin-3-yl)pyrimidin-2-amine (CID 171505733) is 4-(5-cyclopropyl-6-methoxypyrazolo[1,5-a]pyrimidin-3-yl)-5-fluoro-N-(4-fluoropyrrolidin-3-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-(5-cyclopropyl-6-methoxypyrazolo[1,5-a]pyrimidin-3-yl)-5-fluoro-N-(4-fluoropyrrolidin-3-yl)pyrimidin-2-amine?
The canonical SMILES for 4-(5-cyclopropyl-6-methoxypyrazolo[1,5-a]pyrimidin-3-yl)-5-fluoro-N-(4-fluoropyrrolidin-3-yl)pyrimidin-2-amine is COc1cn2ncc(-c3nc(NC4CNCC4F)ncc3F)c2nc1C1CC1.
What is the InChIKey of 4-(5-cyclopropyl-6-methoxypyrazolo[1,5-a]pyrimidin-3-yl)-5-fluoro-N-(4-fluoropyrrolidin-3-yl)pyrimidin-2-amine?
The InChIKey is YITODANSODSLFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N7O/c1-28-14-8-27-17(25-15(14)9-2-3-9)10(4-23-27)16-12(20)6-22-18(26-16)24-13-7-21-5-11(13)19/h4,6,8-9,11,13,21H,2-3,5,7H2,1H3,(H,22,24,26).
What are the key properties of 4-(5-cyclopropyl-6-methoxypyrazolo[1,5-a]pyrimidin-3-yl)-5-fluoro-N-(4-fluoropyrrolidin-3-yl)pyrimidin-2-amine?
4-(5-cyclopropyl-6-methoxypyrazolo[1,5-a]pyrimidin-3-yl)-5-fluoro-N-(4-fluoropyrrolidin-3-yl)pyrimidin-2-amine has a molecular weight of 387.39 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-cyclopropyl-6-methoxypyrazolo[1,5-a]pyrimidin-3-yl)-5-fluoro-N-(4-fluoropyrrolidin-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 171505733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).