3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-3-methyl-1-(2,2,2-trifluoroethylamino)butan-2-one

C17H17F4N7O — CID 163933610

IUPAC3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-3-methyl-1-(2,2,2-trifluoroethylamino)butan-2-one
SMILESCC(C)(Nc1nc(-c2c[nH]c3ncncc23)ncc1F)C(=O)CNCC(F)(F)F
InChIInChI=1S/C17H17F4N7O/c1-16(2,12(29)6-22-7-17(19,20)21)28-15-11(18)5-25-14(27-15)10-4-24-13-9(10)3-23-8-26-13/h3-5,8,22H,6-7H2,1-2H3,(H,23,24,26)(H,25,27,28)
InChIKeyRKUWTCMQAIYIQH-UHFFFAOYSA-N
MW411.36 g/mol
LogP2.47
Rot. Bonds7

About 3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-3-methyl-1-(2,2,2-trifluoroethylamino)butan-2-one

3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-3-methyl-1-(2,2,2-trifluoroethylamino)butan-2-one (PubChem CID 163933610) has the molecular formula C17H17F4N7O and a molecular weight of 411.36 g/mol. Its IUPAC name is 3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-3-methyl-1-(2,2,2-trifluoroethylamino)butan-2-one.

Molecular Properties

Compound Name3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-3-methyl-1-(2,2,2-trifluoroethylamino)butan-2-one
PubChem CID163933610
Molecular FormulaC17H17F4N7O
Molecular Weight411.36 g/mol
Exact Mass411.14
IUPAC Name3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-3-methyl-1-(2,2,2-trifluoroethylamino)butan-2-one
SMILESCC(C)(Nc1nc(-c2c[nH]c3ncncc23)ncc1F)C(=O)CNCC(F)(F)F
InChIInChI=1S/C17H17F4N7O/c1-16(2,12(29)6-22-7-17(19,20)21)28-15-11(18)5-25-14(27-15)10-4-24-13-9(10)3-23-8-26-13/h3-5,8,22H,6-7H2,1-2H3,(H,23,24,26)(H,25,27,28)
InChIKeyRKUWTCMQAIYIQH-UHFFFAOYSA-N
XLogP2.47
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.36
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-3-methyl-1-(2,2,2-trifluoroethylamino)butan-2-one with MolForge

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Related Compounds

2-N-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-1-N-(2,2,2-trifluoroethyl)propane-1,2-diamine
CID 118343746
3-[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide
CID 58964348
5-fluoro-N-propan-2-yl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine
CID 130402680
2-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-2-(3-pyridinyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 143435847
cis-(1R,4S)-4-fluoro-2-[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide
CID 58964326
(2S)-1-[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 58964352
(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-2,3-dimethyl-N-(2,2,2-trifluoroethyl)butanamide
CID 24886127
N-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]propanamide
CID 130402586
(2R)-1-[5-methyl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 71111543
1-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]-3-propan-2-ylurea
CID 130402577
3-methoxy-2-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
CID 69303607
1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-5,5,5-trifluoropentan-2-one
CID 149374934

Frequently Asked Questions

What is the IUPAC name of 3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-3-methyl-1-(2,2,2-trifluoroethylamino)butan-2-one?
The IUPAC name of 3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-3-methyl-1-(2,2,2-trifluoroethylamino)butan-2-one (CID 163933610) is 3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-3-methyl-1-(2,2,2-trifluoroethylamino)butan-2-one.
What is the SMILES notation for 3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-3-methyl-1-(2,2,2-trifluoroethylamino)butan-2-one?
The canonical SMILES for 3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-3-methyl-1-(2,2,2-trifluoroethylamino)butan-2-one is CC(C)(Nc1nc(-c2c[nH]c3ncncc23)ncc1F)C(=O)CNCC(F)(F)F.
What is the InChIKey of 3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-3-methyl-1-(2,2,2-trifluoroethylamino)butan-2-one?
The InChIKey is RKUWTCMQAIYIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F4N7O/c1-16(2,12(29)6-22-7-17(19,20)21)28-15-11(18)5-25-14(27-15)10-4-24-13-9(10)3-23-8-26-13/h3-5,8,22H,6-7H2,1-2H3,(H,23,24,26)(H,25,27,28).
What are the key properties of 3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-3-methyl-1-(2,2,2-trifluoroethylamino)butan-2-one?
3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-3-methyl-1-(2,2,2-trifluoroethylamino)butan-2-one has a molecular weight of 411.36 g/mol, XLogP of 2.47, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-3-methyl-1-(2,2,2-trifluoroethylamino)butan-2-one is sourced from PubChem (CID 163933610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).