N-[1-[3-[2-(3,5-dimethoxyphenyl)ethynyl]-1,2,4,6-tetrahydropyrrolo[3,4-d]pyrimidin-4-yl]azetidin-3-yl]prop-2-enamide

C22H25N5O3 — CID 175294056

IUPACN-[1-[3-[2-(3,5-dimethoxyphenyl)ethynyl]-1,2,4,6-tetrahydropyrrolo[3,4-d]pyrimidin-4-yl]azetidin-3-yl]prop-2-enamide
SMILESC=CC(=O)NC1CN(C2c3c[nH]cc3NCN2C#Cc2cc(OC)cc(OC)c2)C1
InChIInChI=1S/C22H25N5O3/c1-4-21(28)25-16-12-27(13-16)22-19-10-23-11-20(19)24-14-26(22)6-5-15-7-17(29-2)9-18(8-15)30-3/h4,7-11,16,22-24H,1,12-14H2,2-3H3,(H,25,28)
InChIKeyKLODCMNNHROQGF-UHFFFAOYSA-N
MW407.47 g/mol
LogP1.71
Rot. Bonds5

About N-[1-[3-[2-(3,5-dimethoxyphenyl)ethynyl]-1,2,4,6-tetrahydropyrrolo[3,4-d]pyrimidin-4-yl]azetidin-3-yl]prop-2-enamide

N-[1-[3-[2-(3,5-dimethoxyphenyl)ethynyl]-1,2,4,6-tetrahydropyrrolo[3,4-d]pyrimidin-4-yl]azetidin-3-yl]prop-2-enamide (PubChem CID 175294056) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is N-[1-[3-[2-(3,5-dimethoxyphenyl)ethynyl]-1,2,4,6-tetrahydropyrrolo[3,4-d]pyrimidin-4-yl]azetidin-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[1-[3-[2-(3,5-dimethoxyphenyl)ethynyl]-1,2,4,6-tetrahydropyrrolo[3,4-d]pyrimidin-4-yl]azetidin-3-yl]prop-2-enamide
PubChem CID175294056
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC NameN-[1-[3-[2-(3,5-dimethoxyphenyl)ethynyl]-1,2,4,6-tetrahydropyrrolo[3,4-d]pyrimidin-4-yl]azetidin-3-yl]prop-2-enamide
SMILESC=CC(=O)NC1CN(C2c3c[nH]cc3NCN2C#Cc2cc(OC)cc(OC)c2)C1
InChIInChI=1S/C22H25N5O3/c1-4-21(28)25-16-12-27(13-16)22-19-10-23-11-20(19)24-14-26(22)6-5-15-7-17(29-2)9-18(8-15)30-3/h4,7-11,16,22-24H,1,12-14H2,2-3H3,(H,25,28)
InChIKeyKLODCMNNHROQGF-UHFFFAOYSA-N
XLogP1.71
TPSA81.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[1-[3-[2-(3,5-dimethoxyphenyl)ethynyl]-1,2,4,6-tetrahydropyrrolo[3,4-d]pyrimidin-4-yl]azetidin-3-yl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 89711539
CID 89711539
CID 138678990
CID 138678990
CID 138679008
CID 138679008
CID 164634367
CID 164634367
CID 171409106
CID 171409106
CID 174223186
CID 174223186
CID 89870931
CID 89870931
CID 123380257
CID 123380257
CID 138678993
CID 138678993
CID 138679062
CID 138679062
CID 138713832
CID 138713832
CID 138749752
CID 138749752

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[2-(3,5-dimethoxyphenyl)ethynyl]-1,2,4,6-tetrahydropyrrolo[3,4-d]pyrimidin-4-yl]azetidin-3-yl]prop-2-enamide?
The IUPAC name of N-[1-[3-[2-(3,5-dimethoxyphenyl)ethynyl]-1,2,4,6-tetrahydropyrrolo[3,4-d]pyrimidin-4-yl]azetidin-3-yl]prop-2-enamide (CID 175294056) is N-[1-[3-[2-(3,5-dimethoxyphenyl)ethynyl]-1,2,4,6-tetrahydropyrrolo[3,4-d]pyrimidin-4-yl]azetidin-3-yl]prop-2-enamide.
What is the SMILES notation for N-[1-[3-[2-(3,5-dimethoxyphenyl)ethynyl]-1,2,4,6-tetrahydropyrrolo[3,4-d]pyrimidin-4-yl]azetidin-3-yl]prop-2-enamide?
The canonical SMILES for N-[1-[3-[2-(3,5-dimethoxyphenyl)ethynyl]-1,2,4,6-tetrahydropyrrolo[3,4-d]pyrimidin-4-yl]azetidin-3-yl]prop-2-enamide is C=CC(=O)NC1CN(C2c3c[nH]cc3NCN2C#Cc2cc(OC)cc(OC)c2)C1.
What is the InChIKey of N-[1-[3-[2-(3,5-dimethoxyphenyl)ethynyl]-1,2,4,6-tetrahydropyrrolo[3,4-d]pyrimidin-4-yl]azetidin-3-yl]prop-2-enamide?
The InChIKey is KLODCMNNHROQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-4-21(28)25-16-12-27(13-16)22-19-10-23-11-20(19)24-14-26(22)6-5-15-7-17(29-2)9-18(8-15)30-3/h4,7-11,16,22-24H,1,12-14H2,2-3H3,(H,25,28).
What are the key properties of N-[1-[3-[2-(3,5-dimethoxyphenyl)ethynyl]-1,2,4,6-tetrahydropyrrolo[3,4-d]pyrimidin-4-yl]azetidin-3-yl]prop-2-enamide?
N-[1-[3-[2-(3,5-dimethoxyphenyl)ethynyl]-1,2,4,6-tetrahydropyrrolo[3,4-d]pyrimidin-4-yl]azetidin-3-yl]prop-2-enamide has a molecular weight of 407.47 g/mol, XLogP of 1.71, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[2-(3,5-dimethoxyphenyl)ethynyl]-1,2,4,6-tetrahydropyrrolo[3,4-d]pyrimidin-4-yl]azetidin-3-yl]prop-2-enamide is sourced from PubChem (CID 175294056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).