1-[6-[[5-fluoro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxyethanone

C21H23FN6O2 — CID 162644545

IUPAC1-[6-[[5-fluoro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxyethanone
SMILESCC(C)n1cc(-c2nc(Nc3ccc4c(c3)CCN(C(=O)CO)C4)ncc2F)cn1
InChIInChI=1S/C21H23FN6O2/c1-13(2)28-11-16(8-24-28)20-18(22)9-23-21(26-20)25-17-4-3-15-10-27(19(30)12-29)6-5-14(15)7-17/h3-4,7-9,11,13,29H,5-6,10,12H2,1-2H3,(H,23,25,26)
InChIKeyPAUJMQGNHPBPDQ-UHFFFAOYSA-N
MW410.45 g/mol
LogP2.68
Rot. Bonds5

About 1-[6-[[5-fluoro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxyethanone

1-[6-[[5-fluoro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxyethanone (PubChem CID 162644545) has the molecular formula C21H23FN6O2 and a molecular weight of 410.45 g/mol. Its IUPAC name is 1-[6-[[5-fluoro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[6-[[5-fluoro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxyethanone
PubChem CID162644545
Molecular FormulaC21H23FN6O2
Molecular Weight410.45 g/mol
Exact Mass410.19
IUPAC Name1-[6-[[5-fluoro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxyethanone
SMILESCC(C)n1cc(-c2nc(Nc3ccc4c(c3)CCN(C(=O)CO)C4)ncc2F)cn1
InChIInChI=1S/C21H23FN6O2/c1-13(2)28-11-16(8-24-28)20-18(22)9-23-21(26-20)25-17-4-3-15-10-27(19(30)12-29)6-5-14(15)7-17/h3-4,7-9,11,13,29H,5-6,10,12H2,1-2H3,(H,23,25,26)
InChIKeyPAUJMQGNHPBPDQ-UHFFFAOYSA-N
XLogP2.68
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
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-[6-[[5-fluoro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxyethanone?
The IUPAC name of 1-[6-[[5-fluoro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxyethanone (CID 162644545) is 1-[6-[[5-fluoro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[6-[[5-fluoro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[6-[[5-fluoro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxyethanone is CC(C)n1cc(-c2nc(Nc3ccc4c(c3)CCN(C(=O)CO)C4)ncc2F)cn1.
What is the InChIKey of 1-[6-[[5-fluoro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxyethanone?
The InChIKey is PAUJMQGNHPBPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O2/c1-13(2)28-11-16(8-24-28)20-18(22)9-23-21(26-20)25-17-4-3-15-10-27(19(30)12-29)6-5-14(15)7-17/h3-4,7-9,11,13,29H,5-6,10,12H2,1-2H3,(H,23,25,26).
What are the key properties of 1-[6-[[5-fluoro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxyethanone?
1-[6-[[5-fluoro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxyethanone has a molecular weight of 410.45 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[5-fluoro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxyethanone is sourced from PubChem (CID 162644545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).