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

C23H25N5O4 — CID 144793735

IUPAC5-amino-2-[3-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(oxan-4-yloxy)pyrimidine-4-carboxamide
SMILESCN1CC[C@@H](C#Cc2cccc(-c3nc(OC4CCOCC4)c(N)c(C(N)=O)n3)c2)C1=O
InChIInChI=1S/C23H25N5O4/c1-28-10-7-15(23(28)30)6-5-14-3-2-4-16(13-14)21-26-19(20(25)29)18(24)22(27-21)32-17-8-11-31-12-9-17/h2-4,13,15,17H,7-12,24H2,1H3,(H2,25,29)/t15-/m1/s1
InChIKeyMYDAQEOENMHXMK-OAHLLOKOSA-N
MW435.48 g/mol
LogP1.21
Rot. Bonds4

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

5-amino-2-[3-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(oxan-4-yloxy)pyrimidine-4-carboxamide (PubChem CID 144793735) has the molecular formula C23H25N5O4 and a molecular weight of 435.48 g/mol. Its IUPAC name is 5-amino-2-[3-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(oxan-4-yloxy)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-amino-2-[3-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(oxan-4-yloxy)pyrimidine-4-carboxamide
PubChem CID144793735
Molecular FormulaC23H25N5O4
Molecular Weight435.48 g/mol
Exact Mass435.19
IUPAC Name5-amino-2-[3-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(oxan-4-yloxy)pyrimidine-4-carboxamide
SMILESCN1CC[C@@H](C#Cc2cccc(-c3nc(OC4CCOCC4)c(N)c(C(N)=O)n3)c2)C1=O
InChIInChI=1S/C23H25N5O4/c1-28-10-7-15(23(28)30)6-5-14-3-2-4-16(13-14)21-26-19(20(25)29)18(24)22(27-21)32-17-8-11-31-12-9-17/h2-4,13,15,17H,7-12,24H2,1H3,(H2,25,29)/t15-/m1/s1
InChIKeyMYDAQEOENMHXMK-OAHLLOKOSA-N
XLogP1.21
TPSA133.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-amino-6-(2-methoxyethoxy)-2-[3-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxamide
CID 144793656
2-[3-[2-(1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5-morpholin-4-ylpyrimidine-4-carboxamide
CID 144793961
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]-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
3-amino-5-fluoro-6-[3-fluoro-5-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxamide
CID 144794103
6-methoxy-1-[3-[2-(1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxamide
CID 144793265
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
3-[2-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-1-methylpiperidin-2-one
CID 155364050
(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-2-[3-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(oxan-4-yloxy)pyrimidine-4-carboxamide?
The IUPAC name of 5-amino-2-[3-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(oxan-4-yloxy)pyrimidine-4-carboxamide (CID 144793735) is 5-amino-2-[3-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(oxan-4-yloxy)pyrimidine-4-carboxamide.
What is the SMILES notation for 5-amino-2-[3-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(oxan-4-yloxy)pyrimidine-4-carboxamide?
The canonical SMILES for 5-amino-2-[3-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(oxan-4-yloxy)pyrimidine-4-carboxamide is CN1CC[C@@H](C#Cc2cccc(-c3nc(OC4CCOCC4)c(N)c(C(N)=O)n3)c2)C1=O.
What is the InChIKey of 5-amino-2-[3-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(oxan-4-yloxy)pyrimidine-4-carboxamide?
The InChIKey is MYDAQEOENMHXMK-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H25N5O4/c1-28-10-7-15(23(28)30)6-5-14-3-2-4-16(13-14)21-26-19(20(25)29)18(24)22(27-21)32-17-8-11-31-12-9-17/h2-4,13,15,17H,7-12,24H2,1H3,(H2,25,29)/t15-/m1/s1.
What are the key properties of 5-amino-2-[3-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(oxan-4-yloxy)pyrimidine-4-carboxamide?
5-amino-2-[3-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(oxan-4-yloxy)pyrimidine-4-carboxamide has a molecular weight of 435.48 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[3-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(oxan-4-yloxy)pyrimidine-4-carboxamide is sourced from PubChem (CID 144793735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).