7-[3-[amino-(2-fluorophenyl)methyl]pyrrolidin-1-yl]-1-cyclopropyl-5,8-dimethylpyrido[4,3-d]pyrimidine-2,4-dione

C23H26FN5O2 — CID 59074217

IUPAC7-[3-[amino-(2-fluorophenyl)methyl]pyrrolidin-1-yl]-1-cyclopropyl-5,8-dimethylpyrido[4,3-d]pyrimidine-2,4-dione
SMILESCc1nc(N2CCC(C(N)c3ccccc3F)C2)c(C)c2c1c(=O)[nH]c(=O)n2C1CC1
InChIInChI=1S/C23H26FN5O2/c1-12-20-18(22(30)27-23(31)29(20)15-7-8-15)13(2)26-21(12)28-10-9-14(11-28)19(25)16-5-3-4-6-17(16)24/h3-6,14-15,19H,7-11,25H2,1-2H3,(H,27,30,31)
InChIKeyBQGSONDXAAXMFU-UHFFFAOYSA-N
MW423.49 g/mol
LogP2.70
Rot. Bonds4

About 7-[3-[amino-(2-fluorophenyl)methyl]pyrrolidin-1-yl]-1-cyclopropyl-5,8-dimethylpyrido[4,3-d]pyrimidine-2,4-dione

7-[3-[amino-(2-fluorophenyl)methyl]pyrrolidin-1-yl]-1-cyclopropyl-5,8-dimethylpyrido[4,3-d]pyrimidine-2,4-dione (PubChem CID 59074217) has the molecular formula C23H26FN5O2 and a molecular weight of 423.49 g/mol. Its IUPAC name is 7-[3-[amino-(2-fluorophenyl)methyl]pyrrolidin-1-yl]-1-cyclopropyl-5,8-dimethylpyrido[4,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-[3-[amino-(2-fluorophenyl)methyl]pyrrolidin-1-yl]-1-cyclopropyl-5,8-dimethylpyrido[4,3-d]pyrimidine-2,4-dione
PubChem CID59074217
Molecular FormulaC23H26FN5O2
Molecular Weight423.49 g/mol
Exact Mass423.21
IUPAC Name7-[3-[amino-(2-fluorophenyl)methyl]pyrrolidin-1-yl]-1-cyclopropyl-5,8-dimethylpyrido[4,3-d]pyrimidine-2,4-dione
SMILESCc1nc(N2CCC(C(N)c3ccccc3F)C2)c(C)c2c1c(=O)[nH]c(=O)n2C1CC1
InChIInChI=1S/C23H26FN5O2/c1-12-20-18(22(30)27-23(31)29(20)15-7-8-15)13(2)26-21(12)28-10-9-14(11-28)19(25)16-5-3-4-6-17(16)24/h3-6,14-15,19H,7-11,25H2,1-2H3,(H,27,30,31)
InChIKeyBQGSONDXAAXMFU-UHFFFAOYSA-N
XLogP2.70
TPSA97.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[amino-(2-fluorophenyl)methyl]pyrrolidin-1-yl]-1-cyclopropyl-5,8-dimethylpyrido[4,3-d]pyrimidine-2,4-dione?
The IUPAC name of 7-[3-[amino-(2-fluorophenyl)methyl]pyrrolidin-1-yl]-1-cyclopropyl-5,8-dimethylpyrido[4,3-d]pyrimidine-2,4-dione (CID 59074217) is 7-[3-[amino-(2-fluorophenyl)methyl]pyrrolidin-1-yl]-1-cyclopropyl-5,8-dimethylpyrido[4,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 7-[3-[amino-(2-fluorophenyl)methyl]pyrrolidin-1-yl]-1-cyclopropyl-5,8-dimethylpyrido[4,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 7-[3-[amino-(2-fluorophenyl)methyl]pyrrolidin-1-yl]-1-cyclopropyl-5,8-dimethylpyrido[4,3-d]pyrimidine-2,4-dione is Cc1nc(N2CCC(C(N)c3ccccc3F)C2)c(C)c2c1c(=O)[nH]c(=O)n2C1CC1.
What is the InChIKey of 7-[3-[amino-(2-fluorophenyl)methyl]pyrrolidin-1-yl]-1-cyclopropyl-5,8-dimethylpyrido[4,3-d]pyrimidine-2,4-dione?
The InChIKey is BQGSONDXAAXMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O2/c1-12-20-18(22(30)27-23(31)29(20)15-7-8-15)13(2)26-21(12)28-10-9-14(11-28)19(25)16-5-3-4-6-17(16)24/h3-6,14-15,19H,7-11,25H2,1-2H3,(H,27,30,31).
What are the key properties of 7-[3-[amino-(2-fluorophenyl)methyl]pyrrolidin-1-yl]-1-cyclopropyl-5,8-dimethylpyrido[4,3-d]pyrimidine-2,4-dione?
7-[3-[amino-(2-fluorophenyl)methyl]pyrrolidin-1-yl]-1-cyclopropyl-5,8-dimethylpyrido[4,3-d]pyrimidine-2,4-dione has a molecular weight of 423.49 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[amino-(2-fluorophenyl)methyl]pyrrolidin-1-yl]-1-cyclopropyl-5,8-dimethylpyrido[4,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 59074217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).