(2R)-2-[[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]-N,N-dimethylpyrrolidine-1-carboxamide

C19H22FN7O — CID 122518662

IUPAC(2R)-2-[[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]-N,N-dimethylpyrrolidine-1-carboxamide
SMILESCN(C)C(=O)N1CCC[C@@H]1CNc1nc(-c2c[nH]c3ncccc23)ncc1F
InChIInChI=1S/C19H22FN7O/c1-26(2)19(28)27-8-4-5-12(27)9-22-18-15(20)11-24-17(25-18)14-10-23-16-13(14)6-3-7-21-16/h3,6-7,10-12H,4-5,8-9H2,1-2H3,(H,21,23)(H,22,24,25)/t12-/m1/s1
InChIKeyHWYNJZIUNAOPKK-GFCCVEGCSA-N
MW383.43 g/mol
LogP2.72
Rot. Bonds4

About (2R)-2-[[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]-N,N-dimethylpyrrolidine-1-carboxamide

(2R)-2-[[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]-N,N-dimethylpyrrolidine-1-carboxamide (PubChem CID 122518662) has the molecular formula C19H22FN7O and a molecular weight of 383.43 g/mol. Its IUPAC name is (2R)-2-[[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]-N,N-dimethylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2R)-2-[[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]-N,N-dimethylpyrrolidine-1-carboxamide
PubChem CID122518662
Molecular FormulaC19H22FN7O
Molecular Weight383.43 g/mol
Exact Mass383.19
IUPAC Name(2R)-2-[[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]-N,N-dimethylpyrrolidine-1-carboxamide
SMILESCN(C)C(=O)N1CCC[C@@H]1CNc1nc(-c2c[nH]c3ncccc23)ncc1F
InChIInChI=1S/C19H22FN7O/c1-26(2)19(28)27-8-4-5-12(27)9-22-18-15(20)11-24-17(25-18)14-10-23-16-13(14)6-3-7-21-16/h3,6-7,10-12H,4-5,8-9H2,1-2H3,(H,21,23)(H,22,24,25)/t12-/m1/s1
InChIKeyHWYNJZIUNAOPKK-GFCCVEGCSA-N
XLogP2.72
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]-N,N-dimethylpyrrolidine-1-carboxamide?
The IUPAC name of (2R)-2-[[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]-N,N-dimethylpyrrolidine-1-carboxamide (CID 122518662) is (2R)-2-[[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]-N,N-dimethylpyrrolidine-1-carboxamide.
What is the SMILES notation for (2R)-2-[[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]-N,N-dimethylpyrrolidine-1-carboxamide?
The canonical SMILES for (2R)-2-[[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]-N,N-dimethylpyrrolidine-1-carboxamide is CN(C)C(=O)N1CCC[C@@H]1CNc1nc(-c2c[nH]c3ncccc23)ncc1F.
What is the InChIKey of (2R)-2-[[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]-N,N-dimethylpyrrolidine-1-carboxamide?
The InChIKey is HWYNJZIUNAOPKK-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H22FN7O/c1-26(2)19(28)27-8-4-5-12(27)9-22-18-15(20)11-24-17(25-18)14-10-23-16-13(14)6-3-7-21-16/h3,6-7,10-12H,4-5,8-9H2,1-2H3,(H,21,23)(H,22,24,25)/t12-/m1/s1.
What are the key properties of (2R)-2-[[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]-N,N-dimethylpyrrolidine-1-carboxamide?
(2R)-2-[[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]-N,N-dimethylpyrrolidine-1-carboxamide has a molecular weight of 383.43 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]-N,N-dimethylpyrrolidine-1-carboxamide is sourced from PubChem (CID 122518662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).