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

C23H21N7O2 — CID 155513202

IUPACmethyl (2S)-1-[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1c1ncc(-c2ccc3c(Nc4cnccn4)ccnc3c2)cn1
InChIInChI=1S/C23H21N7O2/c1-32-22(31)20-3-2-10-30(20)23-27-12-16(13-28-23)15-4-5-17-18(6-7-25-19(17)11-15)29-21-14-24-8-9-26-21/h4-9,11-14,20H,2-3,10H2,1H3,(H,25,26,29)/t20-/m0/s1
InChIKeyJGHSCGTUSYNBIU-FQEVSTJZSA-N
MW427.47 g/mol
LogP3.37
Rot. Bonds5

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

methyl (2S)-1-[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]pyrrolidine-2-carboxylate (PubChem CID 155513202) has the molecular formula C23H21N7O2 and a molecular weight of 427.47 g/mol. Its IUPAC name is methyl (2S)-1-[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]pyrrolidine-2-carboxylate
PubChem CID155513202
Molecular FormulaC23H21N7O2
Molecular Weight427.47 g/mol
Exact Mass427.18
IUPAC Namemethyl (2S)-1-[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1c1ncc(-c2ccc3c(Nc4cnccn4)ccnc3c2)cn1
InChIInChI=1S/C23H21N7O2/c1-32-22(31)20-3-2-10-30(20)23-27-12-16(13-28-23)15-4-5-17-18(6-7-25-19(17)11-15)29-21-14-24-8-9-26-21/h4-9,11-14,20H,2-3,10H2,1H3,(H,25,26,29)/t20-/m0/s1
InChIKeyJGHSCGTUSYNBIU-FQEVSTJZSA-N
XLogP3.37
TPSA106.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.47
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl (2S)-1-[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

Bexotegras
CID 135390719
US11535615, Example 5
CID 129244901
7-Methyl-2-[(7-methylquinolin-6-yl)amino]-9-(oxan-4-yl)purin-8-one
CID 146275562
(2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[7-(trifluoromethyl)quinazolin-4-yl]amino]butanoic acid
CID 139463877
5-methyl-2-[(7-methylquinolin-6-yl)amino]-8-(oxan-4-yl)-7H-pteridin-6-one
CID 164903285
5-[(4-Methyl-2-morpholin-4-ylquinolin-7-yl)methyl]pyrimidine-2,4-diamine
CID 14570320
tert-butyl N-[2-[[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]amino]ethyl]carbamate
CID 155522396
methyl (2S)-2-[[4-(dimethylamino)-2-pyridinyl]methylamino]-3-(1-tritylimidazol-4-yl)propanoate
CID 155530715
Tert-butyl 4-[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]piperazine-1-carboxylate
CID 155541291
methyl (2S)-2-[[4-(diethylamino)-2-pyridinyl]methylamino]-3-(1-tritylimidazol-4-yl)propanoate
CID 155555283
methyl 2-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]acetate
CID 130196665
US11458138, Example 55
CID 135368013

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]pyrrolidine-2-carboxylate (CID 155513202) is methyl (2S)-1-[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1c1ncc(-c2ccc3c(Nc4cnccn4)ccnc3c2)cn1.
What is the InChIKey of methyl (2S)-1-[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]pyrrolidine-2-carboxylate?
The InChIKey is JGHSCGTUSYNBIU-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H21N7O2/c1-32-22(31)20-3-2-10-30(20)23-27-12-16(13-28-23)15-4-5-17-18(6-7-25-19(17)11-15)29-21-14-24-8-9-26-21/h4-9,11-14,20H,2-3,10H2,1H3,(H,25,26,29)/t20-/m0/s1.
What are the key properties of methyl (2S)-1-[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]pyrrolidine-2-carboxylate has a molecular weight of 427.47 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 155513202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).