[5-bromo-2-(propan-2-ylamino)pyrimidin-4-yl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone

C12H16BrFN4O — CID 138017161

IUPAC[5-bromo-2-(propan-2-ylamino)pyrimidin-4-yl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone
SMILESCC(C)Nc1ncc(Br)c(C(=O)N2CC[C@H](F)C2)n1
InChIInChI=1S/C12H16BrFN4O/c1-7(2)16-12-15-5-9(13)10(17-12)11(19)18-4-3-8(14)6-18/h5,7-8H,3-4,6H2,1-2H3,(H,15,16,17)/t8-/m0/s1
InChIKeyFAAPKHLJBSLWHO-QMMMGPOBSA-N
MW331.19 g/mol
LogP2.24
Rot. Bonds3

About [5-bromo-2-(propan-2-ylamino)pyrimidin-4-yl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone

[5-bromo-2-(propan-2-ylamino)pyrimidin-4-yl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone (PubChem CID 138017161) has the molecular formula C12H16BrFN4O and a molecular weight of 331.19 g/mol. Its IUPAC name is [5-bromo-2-(propan-2-ylamino)pyrimidin-4-yl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[5-bromo-2-(propan-2-ylamino)pyrimidin-4-yl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone
PubChem CID138017161
Molecular FormulaC12H16BrFN4O
Molecular Weight331.19 g/mol
Exact Mass330.05
IUPAC Name[5-bromo-2-(propan-2-ylamino)pyrimidin-4-yl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone
SMILESCC(C)Nc1ncc(Br)c(C(=O)N2CC[C@H](F)C2)n1
InChIInChI=1S/C12H16BrFN4O/c1-7(2)16-12-15-5-9(13)10(17-12)11(19)18-4-3-8(14)6-18/h5,7-8H,3-4,6H2,1-2H3,(H,15,16,17)/t8-/m0/s1
InChIKeyFAAPKHLJBSLWHO-QMMMGPOBSA-N
XLogP2.24
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.19
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-bromo-2-(propan-2-ylamino)pyrimidin-4-yl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone?
The IUPAC name of [5-bromo-2-(propan-2-ylamino)pyrimidin-4-yl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone (CID 138017161) is [5-bromo-2-(propan-2-ylamino)pyrimidin-4-yl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone.
What is the SMILES notation for [5-bromo-2-(propan-2-ylamino)pyrimidin-4-yl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone?
The canonical SMILES for [5-bromo-2-(propan-2-ylamino)pyrimidin-4-yl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone is CC(C)Nc1ncc(Br)c(C(=O)N2CC[C@H](F)C2)n1.
What is the InChIKey of [5-bromo-2-(propan-2-ylamino)pyrimidin-4-yl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone?
The InChIKey is FAAPKHLJBSLWHO-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H16BrFN4O/c1-7(2)16-12-15-5-9(13)10(17-12)11(19)18-4-3-8(14)6-18/h5,7-8H,3-4,6H2,1-2H3,(H,15,16,17)/t8-/m0/s1.
What are the key properties of [5-bromo-2-(propan-2-ylamino)pyrimidin-4-yl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone?
[5-bromo-2-(propan-2-ylamino)pyrimidin-4-yl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone has a molecular weight of 331.19 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-2-(propan-2-ylamino)pyrimidin-4-yl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone is sourced from PubChem (CID 138017161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).