2-[(2S)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfinylacetic acid

C19H21F2N5O3S — CID 71251267

IUPAC2-[(2S)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfinylacetic acid
SMILESCC(C)(C)[C@@H](CS(=O)CC(=O)O)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIInChI=1S/C19H21F2N5O3S/c1-19(2,3)14(8-30(29)9-15(27)28)25-18-13(21)7-24-17(26-18)12-6-23-16-11(12)4-10(20)5-22-16/h4-7,14H,8-9H2,1-3H3,(H,22,23)(H,27,28)(H,24,25,26)/t14-,30?/m1/s1
InChIKeyKGNXVBDZJRXTKK-PWSAKUHLSA-N
MW437.47 g/mol
LogP2.96
Rot. Bonds7

About 2-[(2S)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfinylacetic acid

2-[(2S)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfinylacetic acid (PubChem CID 71251267) has the molecular formula C19H21F2N5O3S and a molecular weight of 437.47 g/mol. Its IUPAC name is 2-[(2S)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfinylacetic acid.

Molecular Properties

Compound Name2-[(2S)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfinylacetic acid
PubChem CID71251267
Molecular FormulaC19H21F2N5O3S
Molecular Weight437.47 g/mol
Exact Mass437.13
IUPAC Name2-[(2S)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfinylacetic acid
SMILESCC(C)(C)[C@@H](CS(=O)CC(=O)O)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIInChI=1S/C19H21F2N5O3S/c1-19(2,3)14(8-30(29)9-15(27)28)25-18-13(21)7-24-17(26-18)12-6-23-16-11(12)4-10(20)5-22-16/h4-7,14H,8-9H2,1-3H3,(H,22,23)(H,27,28)(H,24,25,26)/t14-,30?/m1/s1
InChIKeyKGNXVBDZJRXTKK-PWSAKUHLSA-N
XLogP2.96
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfinylacetic acid?
The IUPAC name of 2-[(2S)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfinylacetic acid (CID 71251267) is 2-[(2S)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfinylacetic acid.
What is the SMILES notation for 2-[(2S)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfinylacetic acid?
The canonical SMILES for 2-[(2S)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfinylacetic acid is CC(C)(C)[C@@H](CS(=O)CC(=O)O)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F.
What is the InChIKey of 2-[(2S)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfinylacetic acid?
The InChIKey is KGNXVBDZJRXTKK-PWSAKUHLSA-N. The full InChI is InChI=1S/C19H21F2N5O3S/c1-19(2,3)14(8-30(29)9-15(27)28)25-18-13(21)7-24-17(26-18)12-6-23-16-11(12)4-10(20)5-22-16/h4-7,14H,8-9H2,1-3H3,(H,22,23)(H,27,28)(H,24,25,26)/t14-,30?/m1/s1.
What are the key properties of 2-[(2S)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfinylacetic acid?
2-[(2S)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfinylacetic acid has a molecular weight of 437.47 g/mol, XLogP of 2.96, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfinylacetic acid is sourced from PubChem (CID 71251267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).