4-[(3R)-3-[1-(5-fluoro-3-pyridinyl)ethylamino]pyrrolidin-1-yl]-5,6-dimethylpyrimidine-2-carboxamide

C18H23FN6O — CID 146111667

IUPAC4-[(3R)-3-[1-(5-fluoro-3-pyridinyl)ethylamino]pyrrolidin-1-yl]-5,6-dimethylpyrimidine-2-carboxamide
SMILESCc1nc(C(N)=O)nc(N2CC[C@@H](NC(C)c3cncc(F)c3)C2)c1C
InChIInChI=1S/C18H23FN6O/c1-10-11(2)23-17(16(20)26)24-18(10)25-5-4-15(9-25)22-12(3)13-6-14(19)8-21-7-13/h6-8,12,15,22H,4-5,9H2,1-3H3,(H2,20,26)/t12?,15-/m1/s1
InChIKeyKSBGFWPOHLLVAX-WPZCJLIBSA-N
MW358.42 g/mol
LogP1.66
Rot. Bonds5

About 4-[(3R)-3-[1-(5-fluoro-3-pyridinyl)ethylamino]pyrrolidin-1-yl]-5,6-dimethylpyrimidine-2-carboxamide

4-[(3R)-3-[1-(5-fluoro-3-pyridinyl)ethylamino]pyrrolidin-1-yl]-5,6-dimethylpyrimidine-2-carboxamide (PubChem CID 146111667) has the molecular formula C18H23FN6O and a molecular weight of 358.42 g/mol. Its IUPAC name is 4-[(3R)-3-[1-(5-fluoro-3-pyridinyl)ethylamino]pyrrolidin-1-yl]-5,6-dimethylpyrimidine-2-carboxamide.

Molecular Properties

Compound Name4-[(3R)-3-[1-(5-fluoro-3-pyridinyl)ethylamino]pyrrolidin-1-yl]-5,6-dimethylpyrimidine-2-carboxamide
PubChem CID146111667
Molecular FormulaC18H23FN6O
Molecular Weight358.42 g/mol
Exact Mass358.19
IUPAC Name4-[(3R)-3-[1-(5-fluoro-3-pyridinyl)ethylamino]pyrrolidin-1-yl]-5,6-dimethylpyrimidine-2-carboxamide
SMILESCc1nc(C(N)=O)nc(N2CC[C@@H](NC(C)c3cncc(F)c3)C2)c1C
InChIInChI=1S/C18H23FN6O/c1-10-11(2)23-17(16(20)26)24-18(10)25-5-4-15(9-25)22-12(3)13-6-14(19)8-21-7-13/h6-8,12,15,22H,4-5,9H2,1-3H3,(H2,20,26)/t12?,15-/m1/s1
InChIKeyKSBGFWPOHLLVAX-WPZCJLIBSA-N
XLogP1.66
TPSA97.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-[1-(5-fluoro-3-pyridinyl)ethylamino]pyrrolidin-1-yl]-5,6-dimethylpyrimidine-2-carboxamide?
The IUPAC name of 4-[(3R)-3-[1-(5-fluoro-3-pyridinyl)ethylamino]pyrrolidin-1-yl]-5,6-dimethylpyrimidine-2-carboxamide (CID 146111667) is 4-[(3R)-3-[1-(5-fluoro-3-pyridinyl)ethylamino]pyrrolidin-1-yl]-5,6-dimethylpyrimidine-2-carboxamide.
What is the SMILES notation for 4-[(3R)-3-[1-(5-fluoro-3-pyridinyl)ethylamino]pyrrolidin-1-yl]-5,6-dimethylpyrimidine-2-carboxamide?
The canonical SMILES for 4-[(3R)-3-[1-(5-fluoro-3-pyridinyl)ethylamino]pyrrolidin-1-yl]-5,6-dimethylpyrimidine-2-carboxamide is Cc1nc(C(N)=O)nc(N2CC[C@@H](NC(C)c3cncc(F)c3)C2)c1C.
What is the InChIKey of 4-[(3R)-3-[1-(5-fluoro-3-pyridinyl)ethylamino]pyrrolidin-1-yl]-5,6-dimethylpyrimidine-2-carboxamide?
The InChIKey is KSBGFWPOHLLVAX-WPZCJLIBSA-N. The full InChI is InChI=1S/C18H23FN6O/c1-10-11(2)23-17(16(20)26)24-18(10)25-5-4-15(9-25)22-12(3)13-6-14(19)8-21-7-13/h6-8,12,15,22H,4-5,9H2,1-3H3,(H2,20,26)/t12?,15-/m1/s1.
What are the key properties of 4-[(3R)-3-[1-(5-fluoro-3-pyridinyl)ethylamino]pyrrolidin-1-yl]-5,6-dimethylpyrimidine-2-carboxamide?
4-[(3R)-3-[1-(5-fluoro-3-pyridinyl)ethylamino]pyrrolidin-1-yl]-5,6-dimethylpyrimidine-2-carboxamide has a molecular weight of 358.42 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-[1-(5-fluoro-3-pyridinyl)ethylamino]pyrrolidin-1-yl]-5,6-dimethylpyrimidine-2-carboxamide is sourced from PubChem (CID 146111667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).