N-(6-pentan-2-ylsulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)quinolin-3-amine

C20H23N5O2S — CID 91264858

IUPACN-(6-pentan-2-ylsulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)quinolin-3-amine
SMILESCCCC(C)S(=O)(=O)N1Cc2ncnc(Nc3cnc4ccccc4c3)c2C1
InChIInChI=1S/C20H23N5O2S/c1-3-6-14(2)28(26,27)25-11-17-19(12-25)22-13-23-20(17)24-16-9-15-7-4-5-8-18(15)21-10-16/h4-5,7-10,13-14H,3,6,11-12H2,1-2H3,(H,22,23,24)
InChIKeyGNWVRAZBVLXTJD-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.60
Rot. Bonds6

About N-(6-pentan-2-ylsulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)quinolin-3-amine

N-(6-pentan-2-ylsulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)quinolin-3-amine (PubChem CID 91264858) has the molecular formula C20H23N5O2S and a molecular weight of 397.50 g/mol. Its IUPAC name is N-(6-pentan-2-ylsulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)quinolin-3-amine.

Molecular Properties

Compound NameN-(6-pentan-2-ylsulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)quinolin-3-amine
PubChem CID91264858
Molecular FormulaC20H23N5O2S
Molecular Weight397.50 g/mol
Exact Mass397.16
IUPAC NameN-(6-pentan-2-ylsulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)quinolin-3-amine
SMILESCCCC(C)S(=O)(=O)N1Cc2ncnc(Nc3cnc4ccccc4c3)c2C1
InChIInChI=1S/C20H23N5O2S/c1-3-6-14(2)28(26,27)25-11-17-19(12-25)22-13-23-20(17)24-16-9-15-7-4-5-8-18(15)21-10-16/h4-5,7-10,13-14H,3,6,11-12H2,1-2H3,(H,22,23,24)
InChIKeyGNWVRAZBVLXTJD-UHFFFAOYSA-N
XLogP3.60
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(6-pentan-2-ylsulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)quinolin-3-amine?
The IUPAC name of N-(6-pentan-2-ylsulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)quinolin-3-amine (CID 91264858) is N-(6-pentan-2-ylsulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)quinolin-3-amine.
What is the SMILES notation for N-(6-pentan-2-ylsulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)quinolin-3-amine?
The canonical SMILES for N-(6-pentan-2-ylsulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)quinolin-3-amine is CCCC(C)S(=O)(=O)N1Cc2ncnc(Nc3cnc4ccccc4c3)c2C1.
What is the InChIKey of N-(6-pentan-2-ylsulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)quinolin-3-amine?
The InChIKey is GNWVRAZBVLXTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S/c1-3-6-14(2)28(26,27)25-11-17-19(12-25)22-13-23-20(17)24-16-9-15-7-4-5-8-18(15)21-10-16/h4-5,7-10,13-14H,3,6,11-12H2,1-2H3,(H,22,23,24).
What are the key properties of N-(6-pentan-2-ylsulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)quinolin-3-amine?
N-(6-pentan-2-ylsulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)quinolin-3-amine has a molecular weight of 397.50 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-pentan-2-ylsulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)quinolin-3-amine is sourced from PubChem (CID 91264858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).