2-[(4R)-4-(4-fluorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(pyridin-2-ylmethyl)acetamide

About 2-[(4R)-4-(4-fluorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(pyridin-2-ylmethyl)acetamide

2-[(4R)-4-(4-fluorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 93129007) has the molecular formula C23H22FN5O3 and a molecular weight of 435.46 g/mol. Its IUPAC name is 2-[(4R)-4-(4-fluorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

Compound Name	2-[(4R)-4-(4-fluorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(pyridin-2-ylmethyl)acetamide
PubChem CID	93129007
Molecular Formula	C23H22FN5O3
Molecular Weight	435.46 g/mol
Exact Mass	435.17
IUPAC Name	2-[(4R)-4-(4-fluorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(pyridin-2-ylmethyl)acetamide
SMILES	C=CCN1C(=O)N[C@H](c2ccc(F)cc2)C2=C1CN(CC(=O)NCc1ccccn1)C2=O
InChI	InChI=1S/C23H22FN5O3/c1-2-11-29-18-13-28(14-19(30)26-12-17-5-3-4-10-25-17)22(31)20(18)21(27-23(29)32)15-6-8-16(24)9-7-15/h2-10,21H,1,11-14H2,(H,26,30)(H,27,32)/t21-/m1/s1
InChIKey	XKBNQZGCYGVAIS-OAQYLSRUSA-N
XLogP	1.89
TPSA	94.64 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	7
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.46
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-4-(4-fluorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(pyridin-2-ylmethyl)acetamide?

The IUPAC name of 2-[(4R)-4-(4-fluorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(pyridin-2-ylmethyl)acetamide (CID 93129007) is 2-[(4R)-4-(4-fluorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(pyridin-2-ylmethyl)acetamide.

What is the SMILES notation for 2-[(4R)-4-(4-fluorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(pyridin-2-ylmethyl)acetamide?

The canonical SMILES for 2-[(4R)-4-(4-fluorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(pyridin-2-ylmethyl)acetamide is C=CCN1C(=O)N[C@H](c2ccc(F)cc2)C2=C1CN(CC(=O)NCc1ccccn1)C2=O.

What is the InChIKey of 2-[(4R)-4-(4-fluorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(pyridin-2-ylmethyl)acetamide?

The InChIKey is XKBNQZGCYGVAIS-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H22FN5O3/c1-2-11-29-18-13-28(14-19(30)26-12-17-5-3-4-10-25-17)22(31)20(18)21(27-23(29)32)15-6-8-16(24)9-7-15/h2-10,21H,1,11-14H2,(H,26,30)(H,27,32)/t21-/m1/s1.

What are the key properties of 2-[(4R)-4-(4-fluorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(pyridin-2-ylmethyl)acetamide?

2-[(4R)-4-(4-fluorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 435.46 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R)-4-(4-fluorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 93129007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).