2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-[(1S)-1-[3-[2-(dimethylamino)ethoxy]phenyl]ethyl]-5-fluoropyrimidin-4-amine

C22H23ClFN7O — CID 11641078

IUPAC2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-[(1S)-1-[3-[2-(dimethylamino)ethoxy]phenyl]ethyl]-5-fluoropyrimidin-4-amine
SMILESC[C@H](Nc1nc(-c2c[nH]c3ncc(Cl)nc23)ncc1F)c1cccc(OCCN(C)C)c1
InChIInChI=1S/C22H23ClFN7O/c1-13(14-5-4-6-15(9-14)32-8-7-31(2)3)28-21-17(24)11-26-20(30-21)16-10-25-22-19(16)29-18(23)12-27-22/h4-6,9-13H,7-8H2,1-3H3,(H,25,27)(H,26,28,30)/t13-/m0/s1
InChIKeyGDMCJYGRWUJMGZ-ZDUSSCGKSA-N
MW455.93 g/mol
LogP4.32
Rot. Bonds8

About 2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-[(1S)-1-[3-[2-(dimethylamino)ethoxy]phenyl]ethyl]-5-fluoropyrimidin-4-amine

2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-[(1S)-1-[3-[2-(dimethylamino)ethoxy]phenyl]ethyl]-5-fluoropyrimidin-4-amine (PubChem CID 11641078) has the molecular formula C22H23ClFN7O and a molecular weight of 455.93 g/mol. Its IUPAC name is 2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-[(1S)-1-[3-[2-(dimethylamino)ethoxy]phenyl]ethyl]-5-fluoropyrimidin-4-amine.

Molecular Properties

Compound Name2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-[(1S)-1-[3-[2-(dimethylamino)ethoxy]phenyl]ethyl]-5-fluoropyrimidin-4-amine
PubChem CID11641078
Molecular FormulaC22H23ClFN7O
Molecular Weight455.93 g/mol
Exact Mass455.16
IUPAC Name2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-[(1S)-1-[3-[2-(dimethylamino)ethoxy]phenyl]ethyl]-5-fluoropyrimidin-4-amine
SMILESC[C@H](Nc1nc(-c2c[nH]c3ncc(Cl)nc23)ncc1F)c1cccc(OCCN(C)C)c1
InChIInChI=1S/C22H23ClFN7O/c1-13(14-5-4-6-15(9-14)32-8-7-31(2)3)28-21-17(24)11-26-20(30-21)16-10-25-22-19(16)29-18(23)12-27-22/h4-6,9-13H,7-8H2,1-3H3,(H,25,27)(H,26,28,30)/t13-/m0/s1
InChIKeyGDMCJYGRWUJMGZ-ZDUSSCGKSA-N
XLogP4.32
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.93
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-[(1S)-1-[3-[2-(dimethylamino)ethoxy]phenyl]ethyl]-5-fluoropyrimidin-4-amine?
The IUPAC name of 2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-[(1S)-1-[3-[2-(dimethylamino)ethoxy]phenyl]ethyl]-5-fluoropyrimidin-4-amine (CID 11641078) is 2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-[(1S)-1-[3-[2-(dimethylamino)ethoxy]phenyl]ethyl]-5-fluoropyrimidin-4-amine.
What is the SMILES notation for 2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-[(1S)-1-[3-[2-(dimethylamino)ethoxy]phenyl]ethyl]-5-fluoropyrimidin-4-amine?
The canonical SMILES for 2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-[(1S)-1-[3-[2-(dimethylamino)ethoxy]phenyl]ethyl]-5-fluoropyrimidin-4-amine is C[C@H](Nc1nc(-c2c[nH]c3ncc(Cl)nc23)ncc1F)c1cccc(OCCN(C)C)c1.
What is the InChIKey of 2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-[(1S)-1-[3-[2-(dimethylamino)ethoxy]phenyl]ethyl]-5-fluoropyrimidin-4-amine?
The InChIKey is GDMCJYGRWUJMGZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H23ClFN7O/c1-13(14-5-4-6-15(9-14)32-8-7-31(2)3)28-21-17(24)11-26-20(30-21)16-10-25-22-19(16)29-18(23)12-27-22/h4-6,9-13H,7-8H2,1-3H3,(H,25,27)(H,26,28,30)/t13-/m0/s1.
What are the key properties of 2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-[(1S)-1-[3-[2-(dimethylamino)ethoxy]phenyl]ethyl]-5-fluoropyrimidin-4-amine?
2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-[(1S)-1-[3-[2-(dimethylamino)ethoxy]phenyl]ethyl]-5-fluoropyrimidin-4-amine has a molecular weight of 455.93 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-[(1S)-1-[3-[2-(dimethylamino)ethoxy]phenyl]ethyl]-5-fluoropyrimidin-4-amine is sourced from PubChem (CID 11641078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).