4-[(3R)-3-aminopyrrolidin-1-yl]-N-cyclopropyl-N-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidine-2-carboxamide

C21H26FN5O — CID 146113271

IUPAC4-[(3R)-3-aminopyrrolidin-1-yl]-N-cyclopropyl-N-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidine-2-carboxamide
SMILESCc1nc(C(=O)N(Cc2ccc(F)cc2)C2CC2)nc(N2CC[C@@H](N)C2)c1C
InChIInChI=1S/C21H26FN5O/c1-13-14(2)24-19(25-20(13)26-10-9-17(23)12-26)21(28)27(18-7-8-18)11-15-3-5-16(22)6-4-15/h3-6,17-18H,7-12,23H2,1-2H3/t17-/m1/s1
InChIKeyIGFXWIMCZAVUGB-QGZVFWFLSA-N
MW383.47 g/mol
LogP2.57
Rot. Bonds5

About 4-[(3R)-3-aminopyrrolidin-1-yl]-N-cyclopropyl-N-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidine-2-carboxamide

4-[(3R)-3-aminopyrrolidin-1-yl]-N-cyclopropyl-N-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidine-2-carboxamide (PubChem CID 146113271) has the molecular formula C21H26FN5O and a molecular weight of 383.47 g/mol. Its IUPAC name is 4-[(3R)-3-aminopyrrolidin-1-yl]-N-cyclopropyl-N-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidine-2-carboxamide.

Molecular Properties

Compound Name4-[(3R)-3-aminopyrrolidin-1-yl]-N-cyclopropyl-N-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidine-2-carboxamide
PubChem CID146113271
Molecular FormulaC21H26FN5O
Molecular Weight383.47 g/mol
Exact Mass383.21
IUPAC Name4-[(3R)-3-aminopyrrolidin-1-yl]-N-cyclopropyl-N-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidine-2-carboxamide
SMILESCc1nc(C(=O)N(Cc2ccc(F)cc2)C2CC2)nc(N2CC[C@@H](N)C2)c1C
InChIInChI=1S/C21H26FN5O/c1-13-14(2)24-19(25-20(13)26-10-9-17(23)12-26)21(28)27(18-7-8-18)11-15-3-5-16(22)6-4-15/h3-6,17-18H,7-12,23H2,1-2H3/t17-/m1/s1
InChIKeyIGFXWIMCZAVUGB-QGZVFWFLSA-N
XLogP2.57
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-aminopyrrolidin-1-yl]-N-cyclopropyl-N-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidine-2-carboxamide?
The IUPAC name of 4-[(3R)-3-aminopyrrolidin-1-yl]-N-cyclopropyl-N-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidine-2-carboxamide (CID 146113271) is 4-[(3R)-3-aminopyrrolidin-1-yl]-N-cyclopropyl-N-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidine-2-carboxamide.
What is the SMILES notation for 4-[(3R)-3-aminopyrrolidin-1-yl]-N-cyclopropyl-N-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidine-2-carboxamide?
The canonical SMILES for 4-[(3R)-3-aminopyrrolidin-1-yl]-N-cyclopropyl-N-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidine-2-carboxamide is Cc1nc(C(=O)N(Cc2ccc(F)cc2)C2CC2)nc(N2CC[C@@H](N)C2)c1C.
What is the InChIKey of 4-[(3R)-3-aminopyrrolidin-1-yl]-N-cyclopropyl-N-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidine-2-carboxamide?
The InChIKey is IGFXWIMCZAVUGB-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H26FN5O/c1-13-14(2)24-19(25-20(13)26-10-9-17(23)12-26)21(28)27(18-7-8-18)11-15-3-5-16(22)6-4-15/h3-6,17-18H,7-12,23H2,1-2H3/t17-/m1/s1.
What are the key properties of 4-[(3R)-3-aminopyrrolidin-1-yl]-N-cyclopropyl-N-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidine-2-carboxamide?
4-[(3R)-3-aminopyrrolidin-1-yl]-N-cyclopropyl-N-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidine-2-carboxamide has a molecular weight of 383.47 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-aminopyrrolidin-1-yl]-N-cyclopropyl-N-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidine-2-carboxamide is sourced from PubChem (CID 146113271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).