[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-pyrrolidin-1-ylmethanone

C24H21F2N5O — CID 58072956

IUPAC[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-pyrrolidin-1-ylmethanone
SMILESCCc1ncnc(-c2cc(F)c(C(=O)N3CCCC3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C24H21F2N5O/c1-2-20-17(7-5-15-6-8-21(27)28-13-15)23(30-14-29-20)16-11-18(25)22(19(26)12-16)24(32)31-9-3-4-10-31/h6,8,11-14H,2-4,9-10H2,1H3,(H2,27,28)
InChIKeyHPFFUPAXSKPNNJ-UHFFFAOYSA-N
MW433.46 g/mol
LogP3.60
Rot. Bonds3

About [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-pyrrolidin-1-ylmethanone

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-pyrrolidin-1-ylmethanone (PubChem CID 58072956) has the molecular formula C24H21F2N5O and a molecular weight of 433.46 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-pyrrolidin-1-ylmethanone
PubChem CID58072956
Molecular FormulaC24H21F2N5O
Molecular Weight433.46 g/mol
Exact Mass433.17
IUPAC Name[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-pyrrolidin-1-ylmethanone
SMILESCCc1ncnc(-c2cc(F)c(C(=O)N3CCCC3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C24H21F2N5O/c1-2-20-17(7-5-15-6-8-21(27)28-13-15)23(30-14-29-20)16-11-18(25)22(19(26)12-16)24(32)31-9-3-4-10-31/h6,8,11-14H,2-4,9-10H2,1H3,(H2,27,28)
InChIKeyHPFFUPAXSKPNNJ-UHFFFAOYSA-N
XLogP3.60
TPSA85.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-pyrrolidin-1-ylmethanone (CID 58072956) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-pyrrolidin-1-ylmethanone is CCc1ncnc(-c2cc(F)c(C(=O)N3CCCC3)c(F)c2)c1C#Cc1ccc(N)nc1.
What is the InChIKey of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is HPFFUPAXSKPNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N5O/c1-2-20-17(7-5-15-6-8-21(27)28-13-15)23(30-14-29-20)16-11-18(25)22(19(26)12-16)24(32)31-9-3-4-10-31/h6,8,11-14H,2-4,9-10H2,1H3,(H2,27,28).
What are the key properties of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-pyrrolidin-1-ylmethanone?
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 433.46 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 58072956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).