2-[3-[3-formyl-3-hydroxy-5-(methylamino)pent-1-ynyl]phenyl]-6-(2-methylazetidin-1-yl)pyrimidine-4-carboxamide

C22H25N5O3 — CID 123409726

IUPAC2-[3-[3-formyl-3-hydroxy-5-(methylamino)pent-1-ynyl]phenyl]-6-(2-methylazetidin-1-yl)pyrimidine-4-carboxamide
SMILESCNCCC(O)(C#Cc1cccc(-c2nc(C(N)=O)cc(N3CCC3C)n2)c1)C=O
InChIInChI=1S/C22H25N5O3/c1-15-7-11-27(15)19-13-18(20(23)29)25-21(26-19)17-5-3-4-16(12-17)6-8-22(30,14-28)9-10-24-2/h3-5,12-15,24,30H,7,9-11H2,1-2H3,(H2,23,29)
InChIKeyIQYBBHSBTRSIJS-UHFFFAOYSA-N
MW407.47 g/mol
LogP0.73
Rot. Bonds7

About 2-[3-[3-formyl-3-hydroxy-5-(methylamino)pent-1-ynyl]phenyl]-6-(2-methylazetidin-1-yl)pyrimidine-4-carboxamide

2-[3-[3-formyl-3-hydroxy-5-(methylamino)pent-1-ynyl]phenyl]-6-(2-methylazetidin-1-yl)pyrimidine-4-carboxamide (PubChem CID 123409726) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is 2-[3-[3-formyl-3-hydroxy-5-(methylamino)pent-1-ynyl]phenyl]-6-(2-methylazetidin-1-yl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[3-[3-formyl-3-hydroxy-5-(methylamino)pent-1-ynyl]phenyl]-6-(2-methylazetidin-1-yl)pyrimidine-4-carboxamide
PubChem CID123409726
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Name2-[3-[3-formyl-3-hydroxy-5-(methylamino)pent-1-ynyl]phenyl]-6-(2-methylazetidin-1-yl)pyrimidine-4-carboxamide
SMILESCNCCC(O)(C#Cc1cccc(-c2nc(C(N)=O)cc(N3CCC3C)n2)c1)C=O
InChIInChI=1S/C22H25N5O3/c1-15-7-11-27(15)19-13-18(20(23)29)25-21(26-19)17-5-3-4-16(12-17)6-8-22(30,14-28)9-10-24-2/h3-5,12-15,24,30H,7,9-11H2,1-2H3,(H2,23,29)
InChIKeyIQYBBHSBTRSIJS-UHFFFAOYSA-N
XLogP0.73
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-formyl-3-hydroxy-5-(methylamino)pent-1-ynyl]phenyl]-6-(2-methylazetidin-1-yl)pyrimidine-4-carboxamide?
The IUPAC name of 2-[3-[3-formyl-3-hydroxy-5-(methylamino)pent-1-ynyl]phenyl]-6-(2-methylazetidin-1-yl)pyrimidine-4-carboxamide (CID 123409726) is 2-[3-[3-formyl-3-hydroxy-5-(methylamino)pent-1-ynyl]phenyl]-6-(2-methylazetidin-1-yl)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[3-[3-formyl-3-hydroxy-5-(methylamino)pent-1-ynyl]phenyl]-6-(2-methylazetidin-1-yl)pyrimidine-4-carboxamide?
The canonical SMILES for 2-[3-[3-formyl-3-hydroxy-5-(methylamino)pent-1-ynyl]phenyl]-6-(2-methylazetidin-1-yl)pyrimidine-4-carboxamide is CNCCC(O)(C#Cc1cccc(-c2nc(C(N)=O)cc(N3CCC3C)n2)c1)C=O.
What is the InChIKey of 2-[3-[3-formyl-3-hydroxy-5-(methylamino)pent-1-ynyl]phenyl]-6-(2-methylazetidin-1-yl)pyrimidine-4-carboxamide?
The InChIKey is IQYBBHSBTRSIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-15-7-11-27(15)19-13-18(20(23)29)25-21(26-19)17-5-3-4-16(12-17)6-8-22(30,14-28)9-10-24-2/h3-5,12-15,24,30H,7,9-11H2,1-2H3,(H2,23,29).
What are the key properties of 2-[3-[3-formyl-3-hydroxy-5-(methylamino)pent-1-ynyl]phenyl]-6-(2-methylazetidin-1-yl)pyrimidine-4-carboxamide?
2-[3-[3-formyl-3-hydroxy-5-(methylamino)pent-1-ynyl]phenyl]-6-(2-methylazetidin-1-yl)pyrimidine-4-carboxamide has a molecular weight of 407.47 g/mol, XLogP of 0.73, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-formyl-3-hydroxy-5-(methylamino)pent-1-ynyl]phenyl]-6-(2-methylazetidin-1-yl)pyrimidine-4-carboxamide is sourced from PubChem (CID 123409726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).