(5S)-5-ethyl-2-[3-fluoro-4-(2-hydroxyethylcarbamoylamino)phenyl]-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid

C23H29FN6O5 — CID 66688354

IUPAC(5S)-5-ethyl-2-[3-fluoro-4-(2-hydroxyethylcarbamoylamino)phenyl]-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid
SMILESCC[C@H]1c2c(nc(-c3ccc(NC(=O)NCCO)c(F)c3)nc2N2CCOCC2C)CN1C(=O)O
InChIInChI=1S/C23H29FN6O5/c1-3-18-19-17(11-30(18)23(33)34)26-20(28-21(19)29-7-9-35-12-13(29)2)14-4-5-16(15(24)10-14)27-22(32)25-6-8-31/h4-5,10,13,18,31H,3,6-9,11-12H2,1-2H3,(H,33,34)(H2,25,27,32)/t13?,18-/m0/s1
InChIKeyYNBCMEBQFLDNML-UWBLVGDVSA-N
MW488.52 g/mol
LogP2.57
Rot. Bonds6

About (5S)-5-ethyl-2-[3-fluoro-4-(2-hydroxyethylcarbamoylamino)phenyl]-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid

(5S)-5-ethyl-2-[3-fluoro-4-(2-hydroxyethylcarbamoylamino)phenyl]-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid (PubChem CID 66688354) has the molecular formula C23H29FN6O5 and a molecular weight of 488.52 g/mol. Its IUPAC name is (5S)-5-ethyl-2-[3-fluoro-4-(2-hydroxyethylcarbamoylamino)phenyl]-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name(5S)-5-ethyl-2-[3-fluoro-4-(2-hydroxyethylcarbamoylamino)phenyl]-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid
PubChem CID66688354
Molecular FormulaC23H29FN6O5
Molecular Weight488.52 g/mol
Exact Mass488.22
IUPAC Name(5S)-5-ethyl-2-[3-fluoro-4-(2-hydroxyethylcarbamoylamino)phenyl]-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid
SMILESCC[C@H]1c2c(nc(-c3ccc(NC(=O)NCCO)c(F)c3)nc2N2CCOCC2C)CN1C(=O)O
InChIInChI=1S/C23H29FN6O5/c1-3-18-19-17(11-30(18)23(33)34)26-20(28-21(19)29-7-9-35-12-13(29)2)14-4-5-16(15(24)10-14)27-22(32)25-6-8-31/h4-5,10,13,18,31H,3,6-9,11-12H2,1-2H3,(H,33,34)(H2,25,27,32)/t13?,18-/m0/s1
InChIKeyYNBCMEBQFLDNML-UWBLVGDVSA-N
XLogP2.57
TPSA140.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 52.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (5S)-5-ethyl-2-[3-fluoro-4-(2-hydroxyethylcarbamoylamino)phenyl]-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid with MolForge

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Related Compounds

5-tert-butyl-2-[4-(2-hydroxyethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid
CID 67276057
methyl 4-[2-[4-(ethylcarbamoylamino)-3-fluorophenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]piperidine-1-carboxylate
CID 66679193
1-(2-hydroxyethyl)-3-[4-[6-methyl-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 46912976
1-[4-[7-acetyl-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea
CID 67176579
2-[2-[4-(ethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-N-(2-hydroxyethyl)acetamide
CID 67177131
1-(2-hydroxyethyl)-3-[4-[4-(3-methylmorpholin-4-yl)-7-pyrimidin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 67176426
1-ethyl-3-[4-[4-(3-ethylmorpholin-4-yl)-6-(piperidine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-2-fluorophenyl]urea
CID 67135740
1-[2,3-difluoro-4-[6-methyl-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea
CID 66679231
1-ethyl-3-[4-[6-ethyl-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 46912386
1-[2-fluoro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-methylurea
CID 24804328
1-(2-hydroxyethyl)-3-[4-[4-(3-methylmorpholin-4-yl)pyrimidin-2-yl]phenyl]urea
CID 67382757
ethyl 2-[4-(2-fluoroethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 86663162

Frequently Asked Questions

What is the IUPAC name of (5S)-5-ethyl-2-[3-fluoro-4-(2-hydroxyethylcarbamoylamino)phenyl]-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid?
The IUPAC name of (5S)-5-ethyl-2-[3-fluoro-4-(2-hydroxyethylcarbamoylamino)phenyl]-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid (CID 66688354) is (5S)-5-ethyl-2-[3-fluoro-4-(2-hydroxyethylcarbamoylamino)phenyl]-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for (5S)-5-ethyl-2-[3-fluoro-4-(2-hydroxyethylcarbamoylamino)phenyl]-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for (5S)-5-ethyl-2-[3-fluoro-4-(2-hydroxyethylcarbamoylamino)phenyl]-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid is CC[C@H]1c2c(nc(-c3ccc(NC(=O)NCCO)c(F)c3)nc2N2CCOCC2C)CN1C(=O)O.
What is the InChIKey of (5S)-5-ethyl-2-[3-fluoro-4-(2-hydroxyethylcarbamoylamino)phenyl]-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid?
The InChIKey is YNBCMEBQFLDNML-UWBLVGDVSA-N. The full InChI is InChI=1S/C23H29FN6O5/c1-3-18-19-17(11-30(18)23(33)34)26-20(28-21(19)29-7-9-35-12-13(29)2)14-4-5-16(15(24)10-14)27-22(32)25-6-8-31/h4-5,10,13,18,31H,3,6-9,11-12H2,1-2H3,(H,33,34)(H2,25,27,32)/t13?,18-/m0/s1.
What are the key properties of (5S)-5-ethyl-2-[3-fluoro-4-(2-hydroxyethylcarbamoylamino)phenyl]-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid?
(5S)-5-ethyl-2-[3-fluoro-4-(2-hydroxyethylcarbamoylamino)phenyl]-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid has a molecular weight of 488.52 g/mol, XLogP of 2.57, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-ethyl-2-[3-fluoro-4-(2-hydroxyethylcarbamoylamino)phenyl]-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 66688354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).