(2,4-dihydroxyphenyl)-[(2S)-2-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone

C23H20N4O3 — CID 127024556

IUPAC(2,4-dihydroxyphenyl)-[(2S)-2-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone
SMILESC[C@H]1CCc2cc(-c3cc4cncnc4[nH]3)ccc2N1C(=O)c1ccc(O)cc1O
InChIInChI=1S/C23H20N4O3/c1-13-2-3-15-8-14(19-9-16-11-24-12-25-22(16)26-19)4-7-20(15)27(13)23(30)18-6-5-17(28)10-21(18)29/h4-13,28-29H,2-3H2,1H3,(H,24,25,26)/t13-/m0/s1
InChIKeyDITRKTDSBBBRRK-ZDUSSCGKSA-N
MW400.44 g/mol
LogP4.02
Rot. Bonds2

About (2,4-dihydroxyphenyl)-[(2S)-2-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone

(2,4-dihydroxyphenyl)-[(2S)-2-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone (PubChem CID 127024556) has the molecular formula C23H20N4O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is (2,4-dihydroxyphenyl)-[(2S)-2-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone.

Molecular Properties

Compound Name(2,4-dihydroxyphenyl)-[(2S)-2-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone
PubChem CID127024556
Molecular FormulaC23H20N4O3
Molecular Weight400.44 g/mol
Exact Mass400.15
IUPAC Name(2,4-dihydroxyphenyl)-[(2S)-2-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone
SMILESC[C@H]1CCc2cc(-c3cc4cncnc4[nH]3)ccc2N1C(=O)c1ccc(O)cc1O
InChIInChI=1S/C23H20N4O3/c1-13-2-3-15-8-14(19-9-16-11-24-12-25-22(16)26-19)4-7-20(15)27(13)23(30)18-6-5-17(28)10-21(18)29/h4-13,28-29H,2-3H2,1H3,(H,24,25,26)/t13-/m0/s1
InChIKeyDITRKTDSBBBRRK-ZDUSSCGKSA-N
XLogP4.02
TPSA102.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2,4-dihydroxyphenyl)-[(2S)-2-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,4-dihydroxyphenyl)-[(2S)-2-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone?
The IUPAC name of (2,4-dihydroxyphenyl)-[(2S)-2-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone (CID 127024556) is (2,4-dihydroxyphenyl)-[(2S)-2-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone.
What is the SMILES notation for (2,4-dihydroxyphenyl)-[(2S)-2-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone?
The canonical SMILES for (2,4-dihydroxyphenyl)-[(2S)-2-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone is C[C@H]1CCc2cc(-c3cc4cncnc4[nH]3)ccc2N1C(=O)c1ccc(O)cc1O.
What is the InChIKey of (2,4-dihydroxyphenyl)-[(2S)-2-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone?
The InChIKey is DITRKTDSBBBRRK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H20N4O3/c1-13-2-3-15-8-14(19-9-16-11-24-12-25-22(16)26-19)4-7-20(15)27(13)23(30)18-6-5-17(28)10-21(18)29/h4-13,28-29H,2-3H2,1H3,(H,24,25,26)/t13-/m0/s1.
What are the key properties of (2,4-dihydroxyphenyl)-[(2S)-2-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone?
(2,4-dihydroxyphenyl)-[(2S)-2-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone has a molecular weight of 400.44 g/mol, XLogP of 4.02, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dihydroxyphenyl)-[(2S)-2-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone is sourced from PubChem (CID 127024556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).