5-amino-6-(2-methoxyethoxy)-2-[3-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxamide

C21H23N5O4 — CID 144793656

IUPAC5-amino-6-(2-methoxyethoxy)-2-[3-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxamide
SMILESCOCCOc1nc(-c2cccc(C#C[C@@H]3CCN(C)C3=O)c2)nc(C(N)=O)c1N
InChIInChI=1S/C21H23N5O4/c1-26-9-8-14(21(26)28)7-6-13-4-3-5-15(12-13)19-24-17(18(23)27)16(22)20(25-19)30-11-10-29-2/h3-5,12,14H,8-11,22H2,1-2H3,(H2,23,27)/t14-/m1/s1
InChIKeyDNBKKJRWPZJXKB-CQSZACIVSA-N
MW409.45 g/mol
LogP0.68
Rot. Bonds6

About 5-amino-6-(2-methoxyethoxy)-2-[3-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxamide

5-amino-6-(2-methoxyethoxy)-2-[3-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxamide (PubChem CID 144793656) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is 5-amino-6-(2-methoxyethoxy)-2-[3-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-amino-6-(2-methoxyethoxy)-2-[3-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxamide
PubChem CID144793656
Molecular FormulaC21H23N5O4
Molecular Weight409.45 g/mol
Exact Mass409.18
IUPAC Name5-amino-6-(2-methoxyethoxy)-2-[3-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxamide
SMILESCOCCOc1nc(-c2cccc(C#C[C@@H]3CCN(C)C3=O)c2)nc(C(N)=O)c1N
InChIInChI=1S/C21H23N5O4/c1-26-9-8-14(21(26)28)7-6-13-4-3-5-15(12-13)19-24-17(18(23)27)16(22)20(25-19)30-11-10-29-2/h3-5,12,14H,8-11,22H2,1-2H3,(H2,23,27)/t14-/m1/s1
InChIKeyDNBKKJRWPZJXKB-CQSZACIVSA-N
XLogP0.68
TPSA133.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-amino-2-[3-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(oxan-4-yloxy)pyrimidine-4-carboxamide
CID 144793735
2-[3-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-(2,2,2-trifluoroethylamino)pyrimidine-4-carboxamide
CID 144793893
2-[3-[2-(1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5-morpholin-4-ylpyrimidine-4-carboxamide
CID 144793961
2-[3-[2-(1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-(4-methyl-1H-pyrazol-5-yl)pyrimidine-4-carboxamide
CID 123141770
5-[3-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridine-7-carboxamide
CID 144793960
6-methoxy-1-[3-[2-(1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxamide
CID 144793265
3-amino-5-fluoro-6-[3-fluoro-5-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxamide
CID 144794103
ethyl 8-[3-[2-(1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]imidazo[1,2-a]pyrazine-6-carboxylate
CID 144794141
5-methanimidoyl-4-(methylamino)-6-[3-[2-(1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyridine-2-carboxamide
CID 144793679
6-cyano-1-[3-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxamide
CID 144793425
4-amino-2-(3-cyanophenyl)-6-(2-methoxyethoxy)pyrimidine-5-carboxylic acid
CID 155435448
(3R)-3-[2-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-1-methylpiperidin-2-one
CID 166765988

Frequently Asked Questions

What is the IUPAC name of 5-amino-6-(2-methoxyethoxy)-2-[3-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxamide?
The IUPAC name of 5-amino-6-(2-methoxyethoxy)-2-[3-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxamide (CID 144793656) is 5-amino-6-(2-methoxyethoxy)-2-[3-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 5-amino-6-(2-methoxyethoxy)-2-[3-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for 5-amino-6-(2-methoxyethoxy)-2-[3-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxamide is COCCOc1nc(-c2cccc(C#C[C@@H]3CCN(C)C3=O)c2)nc(C(N)=O)c1N.
What is the InChIKey of 5-amino-6-(2-methoxyethoxy)-2-[3-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxamide?
The InChIKey is DNBKKJRWPZJXKB-CQSZACIVSA-N. The full InChI is InChI=1S/C21H23N5O4/c1-26-9-8-14(21(26)28)7-6-13-4-3-5-15(12-13)19-24-17(18(23)27)16(22)20(25-19)30-11-10-29-2/h3-5,12,14H,8-11,22H2,1-2H3,(H2,23,27)/t14-/m1/s1.
What are the key properties of 5-amino-6-(2-methoxyethoxy)-2-[3-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxamide?
5-amino-6-(2-methoxyethoxy)-2-[3-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxamide has a molecular weight of 409.45 g/mol, XLogP of 0.68, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-(2-methoxyethoxy)-2-[3-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 144793656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).