4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbothioic S-acid;benzamide

C22H24N8O3S — CID 87380318

IUPAC4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbothioic S-acid;benzamide
SMILESNC(=O)c1ccccc1.Nc1ncc(-c2nc(N3CCOCC3)nc3c2CCN3C(=O)S)cn1
InChIInChI=1S/C15H17N7O2S.C7H7NO/c16-13-17-7-9(8-18-13)11-10-1-2-22(15(23)25)12(10)20-14(19-11)21-3-5-24-6-4-21;8-7(9)6-4-2-1-3-5-6/h7-8H,1-6H2,(H,23,25)(H2,16,17,18);1-5H,(H2,8,9)
InChIKeyQYORGLJRYMLVHV-UHFFFAOYSA-N
MW480.55 g/mol
LogP1.55
Rot. Bonds3

About 4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbothioic S-acid;benzamide

4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbothioic S-acid;benzamide (PubChem CID 87380318) has the molecular formula C22H24N8O3S and a molecular weight of 480.55 g/mol. Its IUPAC name is 4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbothioic S-acid;benzamide.

Molecular Properties

Compound Name4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbothioic S-acid;benzamide
PubChem CID87380318
Molecular FormulaC22H24N8O3S
Molecular Weight480.55 g/mol
Exact Mass480.17
IUPAC Name4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbothioic S-acid;benzamide
SMILESNC(=O)c1ccccc1.Nc1ncc(-c2nc(N3CCOCC3)nc3c2CCN3C(=O)S)cn1
InChIInChI=1S/C15H17N7O2S.C7H7NO/c16-13-17-7-9(8-18-13)11-10-1-2-22(15(23)25)12(10)20-14(19-11)21-3-5-24-6-4-21;8-7(9)6-4-2-1-3-5-6/h7-8H,1-6H2,(H,23,25)(H2,16,17,18);1-5H,(H2,8,9)
InChIKeyQYORGLJRYMLVHV-UHFFFAOYSA-N
XLogP1.55
TPSA153.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxylic acid
CID 67385184
1-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]ethanone
CID 59244458
4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-N-(2-phenylethyl)-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide
CID 154005637
1-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-4-morpholin-4-ylbutane-1,2-dione
CID 67386325
methyl 3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]benzoate
CID 59244356
N-[4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetamide
CID 59244650
4-(2-aminopyrimidin-5-yl)-N-methyl-2-morpholin-4-yl-N-(3-piperazin-1-ylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide
CID 59244554
5-(2-morpholin-4-yl-7-propan-2-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)pyrimidin-2-amine
CID 118444322
N-[3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]methanesulfonamide
CID 59244894
(3R)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidine-1-carboxylic acid
CID 118436239
4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-N-[4-(piperazine-1-carbonyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbothioamide
CID 89191214
methyl 3-[4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]benzoate
CID 59245015

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbothioic S-acid;benzamide?
The IUPAC name of 4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbothioic S-acid;benzamide (CID 87380318) is 4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbothioic S-acid;benzamide.
What is the SMILES notation for 4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbothioic S-acid;benzamide?
The canonical SMILES for 4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbothioic S-acid;benzamide is NC(=O)c1ccccc1.Nc1ncc(-c2nc(N3CCOCC3)nc3c2CCN3C(=O)S)cn1.
What is the InChIKey of 4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbothioic S-acid;benzamide?
The InChIKey is QYORGLJRYMLVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N7O2S.C7H7NO/c16-13-17-7-9(8-18-13)11-10-1-2-22(15(23)25)12(10)20-14(19-11)21-3-5-24-6-4-21;8-7(9)6-4-2-1-3-5-6/h7-8H,1-6H2,(H,23,25)(H2,16,17,18);1-5H,(H2,8,9).
What are the key properties of 4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbothioic S-acid;benzamide?
4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbothioic S-acid;benzamide has a molecular weight of 480.55 g/mol, XLogP of 1.55, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbothioic S-acid;benzamide is sourced from PubChem (CID 87380318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).