(2S)-1-[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]pyrrolidine-2-carboxylic acid

C22H19N7O2 — CID 155558957

IUPAC(2S)-1-[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1c1ncc(-c2ccc3c(Nc4cnccn4)ccnc3c2)cn1
InChIInChI=1S/C22H19N7O2/c30-21(31)19-2-1-9-29(19)22-26-11-15(12-27-22)14-3-4-16-17(5-6-24-18(16)10-14)28-20-13-23-7-8-25-20/h3-8,10-13,19H,1-2,9H2,(H,30,31)(H,24,25,28)/t19-/m0/s1
InChIKeyGYQBZNNUGRZVCE-IBGZPJMESA-N
MW413.44 g/mol
LogP3.28
Rot. Bonds5

About (2S)-1-[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]pyrrolidine-2-carboxylic acid

(2S)-1-[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]pyrrolidine-2-carboxylic acid (PubChem CID 155558957) has the molecular formula C22H19N7O2 and a molecular weight of 413.44 g/mol. Its IUPAC name is (2S)-1-[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]pyrrolidine-2-carboxylic acid
PubChem CID155558957
Molecular FormulaC22H19N7O2
Molecular Weight413.44 g/mol
Exact Mass413.16
IUPAC Name(2S)-1-[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1c1ncc(-c2ccc3c(Nc4cnccn4)ccnc3c2)cn1
InChIInChI=1S/C22H19N7O2/c30-21(31)19-2-1-9-29(19)22-26-11-15(12-27-22)14-3-4-16-17(5-6-24-18(16)10-14)28-20-13-23-7-8-25-20/h3-8,10-13,19H,1-2,9H2,(H,30,31)(H,24,25,28)/t19-/m0/s1
InChIKeyGYQBZNNUGRZVCE-IBGZPJMESA-N
XLogP3.28
TPSA117.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]pyrrolidine-2-carboxylic acid (CID 155558957) is (2S)-1-[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1c1ncc(-c2ccc3c(Nc4cnccn4)ccnc3c2)cn1.
What is the InChIKey of (2S)-1-[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]pyrrolidine-2-carboxylic acid?
The InChIKey is GYQBZNNUGRZVCE-IBGZPJMESA-N. The full InChI is InChI=1S/C22H19N7O2/c30-21(31)19-2-1-9-29(19)22-26-11-15(12-27-22)14-3-4-16-17(5-6-24-18(16)10-14)28-20-13-23-7-8-25-20/h3-8,10-13,19H,1-2,9H2,(H,30,31)(H,24,25,28)/t19-/m0/s1.
What are the key properties of (2S)-1-[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]pyrrolidine-2-carboxylic acid?
(2S)-1-[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 413.44 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 155558957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).