2-(1,3-benzoxazol-2-yl)-2-[2-[[4-(4-ethylpiperazin-1-yl)-4-oxobutyl]amino]pyrimidin-4-yl]acetonitrile

C23H27N7O2 — CID 91220231

IUPAC2-(1,3-benzoxazol-2-yl)-2-[2-[[4-(4-ethylpiperazin-1-yl)-4-oxobutyl]amino]pyrimidin-4-yl]acetonitrile
SMILESCCN1CCN(C(=O)CCCNc2nccc(C(C#N)c3nc4ccccc4o3)n2)CC1
InChIInChI=1S/C23H27N7O2/c1-2-29-12-14-30(15-13-29)21(31)8-5-10-25-23-26-11-9-18(28-23)17(16-24)22-27-19-6-3-4-7-20(19)32-22/h3-4,6-7,9,11,17H,2,5,8,10,12-15H2,1H3,(H,25,26,28)
InChIKeyPTDCPFXJBGAQHL-UHFFFAOYSA-N
MW433.52 g/mol
LogP2.63
Rot. Bonds8

About 2-(1,3-benzoxazol-2-yl)-2-[2-[[4-(4-ethylpiperazin-1-yl)-4-oxobutyl]amino]pyrimidin-4-yl]acetonitrile

2-(1,3-benzoxazol-2-yl)-2-[2-[[4-(4-ethylpiperazin-1-yl)-4-oxobutyl]amino]pyrimidin-4-yl]acetonitrile (PubChem CID 91220231) has the molecular formula C23H27N7O2 and a molecular weight of 433.52 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-yl)-2-[2-[[4-(4-ethylpiperazin-1-yl)-4-oxobutyl]amino]pyrimidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-yl)-2-[2-[[4-(4-ethylpiperazin-1-yl)-4-oxobutyl]amino]pyrimidin-4-yl]acetonitrile
PubChem CID91220231
Molecular FormulaC23H27N7O2
Molecular Weight433.52 g/mol
Exact Mass433.22
IUPAC Name2-(1,3-benzoxazol-2-yl)-2-[2-[[4-(4-ethylpiperazin-1-yl)-4-oxobutyl]amino]pyrimidin-4-yl]acetonitrile
SMILESCCN1CCN(C(=O)CCCNc2nccc(C(C#N)c3nc4ccccc4o3)n2)CC1
InChIInChI=1S/C23H27N7O2/c1-2-29-12-14-30(15-13-29)21(31)8-5-10-25-23-26-11-9-18(28-23)17(16-24)22-27-19-6-3-4-7-20(19)32-22/h3-4,6-7,9,11,17H,2,5,8,10,12-15H2,1H3,(H,25,26,28)
InChIKeyPTDCPFXJBGAQHL-UHFFFAOYSA-N
XLogP2.63
TPSA111.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzoxazol-2-yl)-2-[2-[(4-oxo-4-piperidin-1-ylbutyl)amino]pyrimidin-4-yl]acetonitrile
CID 90851687
methyl 4-[[4-[1,3-benzoxazol-2-yl(cyano)methyl]pyrimidin-2-yl]amino]-2-methylbutanoate
CID 90752419
2-(1,3-benzoxazol-2-yl)-2-[2-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]acetonitrile
CID 91223144
methyl 4-[[4-[1,3-benzoxazol-2-yl(cyano)methyl]-5-methylpyrimidin-2-yl]amino]butanoate
CID 91038568
2-(1,3-benzoxazol-2-yl)-2-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]acetonitrile
CID 91328987
2-(3H-1,3-benzoxazol-2-ylidene)-2-[2-[[4-oxo-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]butyl]amino]pyrimidin-4-yl]acetonitrile
CID 69455199
1-[4-(2-hydroxypropyl)piperazin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one
CID 56802485
1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one
CID 95607045
(2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-[2-[[4-oxo-4-(4-propan-2-ylpiperazin-1-yl)butyl]amino]pyrimidin-4-yl]acetonitrile
CID 69456670
(2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-[2-[[4-[4-(2-methoxyethyl)piperazin-1-yl]-4-oxobutyl]amino]pyrimidin-4-yl]acetonitrile
CID 58940893
1-(1,3-dihydroisoindol-2-yl)-4-(pyrimidin-2-ylamino)butan-1-one
CID 122156241
2-(1,3-benzoxazol-2-yl)-2-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]acetonitrile
CID 90849575

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-yl)-2-[2-[[4-(4-ethylpiperazin-1-yl)-4-oxobutyl]amino]pyrimidin-4-yl]acetonitrile?
The IUPAC name of 2-(1,3-benzoxazol-2-yl)-2-[2-[[4-(4-ethylpiperazin-1-yl)-4-oxobutyl]amino]pyrimidin-4-yl]acetonitrile (CID 91220231) is 2-(1,3-benzoxazol-2-yl)-2-[2-[[4-(4-ethylpiperazin-1-yl)-4-oxobutyl]amino]pyrimidin-4-yl]acetonitrile.
What is the SMILES notation for 2-(1,3-benzoxazol-2-yl)-2-[2-[[4-(4-ethylpiperazin-1-yl)-4-oxobutyl]amino]pyrimidin-4-yl]acetonitrile?
The canonical SMILES for 2-(1,3-benzoxazol-2-yl)-2-[2-[[4-(4-ethylpiperazin-1-yl)-4-oxobutyl]amino]pyrimidin-4-yl]acetonitrile is CCN1CCN(C(=O)CCCNc2nccc(C(C#N)c3nc4ccccc4o3)n2)CC1.
What is the InChIKey of 2-(1,3-benzoxazol-2-yl)-2-[2-[[4-(4-ethylpiperazin-1-yl)-4-oxobutyl]amino]pyrimidin-4-yl]acetonitrile?
The InChIKey is PTDCPFXJBGAQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O2/c1-2-29-12-14-30(15-13-29)21(31)8-5-10-25-23-26-11-9-18(28-23)17(16-24)22-27-19-6-3-4-7-20(19)32-22/h3-4,6-7,9,11,17H,2,5,8,10,12-15H2,1H3,(H,25,26,28).
What are the key properties of 2-(1,3-benzoxazol-2-yl)-2-[2-[[4-(4-ethylpiperazin-1-yl)-4-oxobutyl]amino]pyrimidin-4-yl]acetonitrile?
2-(1,3-benzoxazol-2-yl)-2-[2-[[4-(4-ethylpiperazin-1-yl)-4-oxobutyl]amino]pyrimidin-4-yl]acetonitrile has a molecular weight of 433.52 g/mol, XLogP of 2.63, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-yl)-2-[2-[[4-(4-ethylpiperazin-1-yl)-4-oxobutyl]amino]pyrimidin-4-yl]acetonitrile is sourced from PubChem (CID 91220231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).