[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-[4-(cyclopropylmethyl)piperazin-1-yl]methanone

C28H28F2N6O — CID 53353955

IUPAC[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-[4-(cyclopropylmethyl)piperazin-1-yl]methanone
SMILESCCc1ncnc(-c2cc(F)c(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C28H28F2N6O/c1-2-24-21(7-5-18-6-8-25(31)32-15-18)27(34-17-33-24)20-13-22(29)26(23(30)14-20)28(37)36-11-9-35(10-12-36)16-19-3-4-19/h6,8,13-15,17,19H,2-4,9-12,16H2,1H3,(H2,31,32)
InChIKeyVSHOLVLSSFDEKC-UHFFFAOYSA-N
MW502.57 g/mol
LogP3.53
Rot. Bonds5

About [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-[4-(cyclopropylmethyl)piperazin-1-yl]methanone

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-[4-(cyclopropylmethyl)piperazin-1-yl]methanone (PubChem CID 53353955) has the molecular formula C28H28F2N6O and a molecular weight of 502.57 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-[4-(cyclopropylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-[4-(cyclopropylmethyl)piperazin-1-yl]methanone
PubChem CID53353955
Molecular FormulaC28H28F2N6O
Molecular Weight502.57 g/mol
Exact Mass502.23
IUPAC Name[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-[4-(cyclopropylmethyl)piperazin-1-yl]methanone
SMILESCCc1ncnc(-c2cc(F)c(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C28H28F2N6O/c1-2-24-21(7-5-18-6-8-25(31)32-15-18)27(34-17-33-24)20-13-22(29)26(23(30)14-20)28(37)36-11-9-35(10-12-36)16-19-3-4-19/h6,8,13-15,17,19H,2-4,9-12,16H2,1H3,(H2,31,32)
InChIKeyVSHOLVLSSFDEKC-UHFFFAOYSA-N
XLogP3.53
TPSA88.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.57
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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]-[4-(cyclopropylmethyl)piperazin-1-yl]methanone?
The IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-[4-(cyclopropylmethyl)piperazin-1-yl]methanone (CID 53353955) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-[4-(cyclopropylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-[4-(cyclopropylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-[4-(cyclopropylmethyl)piperazin-1-yl]methanone is CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(CC4CC4)CC3)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]-[4-(cyclopropylmethyl)piperazin-1-yl]methanone?
The InChIKey is VSHOLVLSSFDEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N6O/c1-2-24-21(7-5-18-6-8-25(31)32-15-18)27(34-17-33-24)20-13-22(29)26(23(30)14-20)28(37)36-11-9-35(10-12-36)16-19-3-4-19/h6,8,13-15,17,19H,2-4,9-12,16H2,1H3,(H2,31,32).
What are the key properties of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-[4-(cyclopropylmethyl)piperazin-1-yl]methanone?
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-[4-(cyclopropylmethyl)piperazin-1-yl]methanone has a molecular weight of 502.57 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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]-[4-(cyclopropylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 53353955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).