3-[[3-fluoro-5-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]-4,4-dimethylpentanoic acid;methane

C20H26FN5O2 — CID 161425836

IUPAC3-[[3-fluoro-5-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]-4,4-dimethylpentanoic acid;methane
SMILESC.Cc1cc(F)c(NC(CC(=O)O)C(C)(C)C)nc1-c1c[nH]c2ncncc12
InChIInChI=1S/C19H22FN5O2.CH4/c1-10-5-13(20)18(24-14(6-15(26)27)19(2,3)4)25-16(10)11-8-22-17-12(11)7-21-9-23-17;/h5,7-9,14H,6H2,1-4H3,(H,24,25)(H,26,27)(H,21,22,23);1H4
InChIKeyVXIQBYBUSICNBY-UHFFFAOYSA-N
MW387.46 g/mol
LogP4.40
Rot. Bonds5

About 3-[[3-fluoro-5-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]-4,4-dimethylpentanoic acid;methane

3-[[3-fluoro-5-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]-4,4-dimethylpentanoic acid;methane (PubChem CID 161425836) has the molecular formula C20H26FN5O2 and a molecular weight of 387.46 g/mol. Its IUPAC name is 3-[[3-fluoro-5-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]-4,4-dimethylpentanoic acid;methane.

Molecular Properties

Compound Name3-[[3-fluoro-5-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]-4,4-dimethylpentanoic acid;methane
PubChem CID161425836
Molecular FormulaC20H26FN5O2
Molecular Weight387.46 g/mol
Exact Mass387.21
IUPAC Name3-[[3-fluoro-5-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]-4,4-dimethylpentanoic acid;methane
SMILESC.Cc1cc(F)c(NC(CC(=O)O)C(C)(C)C)nc1-c1c[nH]c2ncncc12
InChIInChI=1S/C19H22FN5O2.CH4/c1-10-5-13(20)18(24-14(6-15(26)27)19(2,3)4)25-16(10)11-8-22-17-12(11)7-21-9-23-17;/h5,7-9,14H,6H2,1-4H3,(H,24,25)(H,26,27)(H,21,22,23);1H4
InChIKeyVXIQBYBUSICNBY-UHFFFAOYSA-N
XLogP4.40
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[3-fluoro-5-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]-4,4-dimethylpentanoic acid;methane with MolForge

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Launch Full Analysis

Related Compounds

3-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-4,4-dimethylhexanoic acid
CID 71251265
5,5,5-trifluoro-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid
CID 71251260
(3S)-5-fluoro-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-(fluoromethyl)-4-methylpentanoic acid
CID 126733426
2-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonic acid
CID 78092586
(2S)-2-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]amino]-N-(2-methoxyethyl)-3,3-dimethylbutane-1-sulfonamide
CID 123519603
(2S)-2-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]amino]-3,3-dimethyl-N-propylbutane-1-sulfonamide
CID 123575684
5-fluoro-N-propan-2-yl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine
CID 130402680
(3R)-3-amino-4,4-dimethylpentanoic acid;5-chloro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(3R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid
CID 159338904
(3R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[3,2-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid
CID 145401941
(3R)-3-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-3-(1-methylcyclopentyl)propanoic acid
CID 71251347
5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(2,2,5-trimethylhexan-3-yl)pyrimidin-4-amine
CID 78109709
3-[[2-(1-benzylsulfonyl-5-fluoropyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid
CID 150061863

Frequently Asked Questions

What is the IUPAC name of 3-[[3-fluoro-5-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]-4,4-dimethylpentanoic acid;methane?
The IUPAC name of 3-[[3-fluoro-5-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]-4,4-dimethylpentanoic acid;methane (CID 161425836) is 3-[[3-fluoro-5-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]-4,4-dimethylpentanoic acid;methane.
What is the SMILES notation for 3-[[3-fluoro-5-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]-4,4-dimethylpentanoic acid;methane?
The canonical SMILES for 3-[[3-fluoro-5-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]-4,4-dimethylpentanoic acid;methane is C.Cc1cc(F)c(NC(CC(=O)O)C(C)(C)C)nc1-c1c[nH]c2ncncc12.
What is the InChIKey of 3-[[3-fluoro-5-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]-4,4-dimethylpentanoic acid;methane?
The InChIKey is VXIQBYBUSICNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O2.CH4/c1-10-5-13(20)18(24-14(6-15(26)27)19(2,3)4)25-16(10)11-8-22-17-12(11)7-21-9-23-17;/h5,7-9,14H,6H2,1-4H3,(H,24,25)(H,26,27)(H,21,22,23);1H4.
What are the key properties of 3-[[3-fluoro-5-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]-4,4-dimethylpentanoic acid;methane?
3-[[3-fluoro-5-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]-4,4-dimethylpentanoic acid;methane has a molecular weight of 387.46 g/mol, XLogP of 4.40, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-fluoro-5-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]-4,4-dimethylpentanoic acid;methane is sourced from PubChem (CID 161425836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).