[1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-(furan-2-yl)pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone

C24H22N6O4 — CID 29182596

IUPAC[1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-(furan-2-yl)pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cnn(-c3nccc(-c4ccc5c(c4)OCO5)n3)c2-c2ccco2)CC1
InChIInChI=1S/C24H22N6O4/c1-28-8-10-29(11-9-28)23(31)17-14-26-30(22(17)20-3-2-12-32-20)24-25-7-6-18(27-24)16-4-5-19-21(13-16)34-15-33-19/h2-7,12-14H,8-11,15H2,1H3
InChIKeyXWVAGKFVHDSLDZ-UHFFFAOYSA-N
MW458.48 g/mol
LogP2.71
Rot. Bonds4

About [1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-(furan-2-yl)pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone

[1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-(furan-2-yl)pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 29182596) has the molecular formula C24H22N6O4 and a molecular weight of 458.48 g/mol. Its IUPAC name is [1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-(furan-2-yl)pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-(furan-2-yl)pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID29182596
Molecular FormulaC24H22N6O4
Molecular Weight458.48 g/mol
Exact Mass458.17
IUPAC Name[1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-(furan-2-yl)pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cnn(-c3nccc(-c4ccc5c(c4)OCO5)n3)c2-c2ccco2)CC1
InChIInChI=1S/C24H22N6O4/c1-28-8-10-29(11-9-28)23(31)17-14-26-30(22(17)20-3-2-12-32-20)24-25-7-6-18(27-24)16-4-5-19-21(13-16)34-15-33-19/h2-7,12-14H,8-11,15H2,1H3
InChIKeyXWVAGKFVHDSLDZ-UHFFFAOYSA-N
XLogP2.71
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropylpyrazole-4-carboxylic acid
CID 118760201
[5-cyclopropyl-1-[4-(furan-2-yl)pyrimidin-2-yl]pyrazol-4-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 26357972
[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[5-(furan-2-yl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]pyrazol-4-yl]methanone
CID 42422165
[4-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]piperazin-1-yl]-[2-(4-methylphenyl)sulfanyl-3-pyridinyl]methanone
CID 46081233
1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-(2-thiophen-2-ylethyl)pyrazole-4-carboxamide
CID 26360751
[4-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]piperazin-1-yl]-(4-ethylphenyl)methanone
CID 46082003
1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-(2-phenylethyl)pyrazole-4-carboxamide
CID 42430014
1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-[(3-methoxyphenyl)methyl]-N-methylpyrazole-4-carboxamide
CID 42397350
[5-cyclopropyl-1-[4-(furan-2-yl)pyrimidin-2-yl]pyrazol-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 42472051
(4-methylpiperazin-1-yl)-[5-propan-2-yl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]methanone
CID 118754782
1-[4-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]piperazin-1-yl]-2,2,3,3,4,4,4-heptafluorobutan-1-one
CID 46082101
[5-cyclopropyl-1-[4-(furan-2-yl)pyrimidin-2-yl]pyrazol-4-yl]-[3-(diethylamino)pyrrolidin-1-yl]methanone
CID 45234914

Frequently Asked Questions

What is the IUPAC name of [1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-(furan-2-yl)pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-(furan-2-yl)pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone (CID 29182596) is [1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-(furan-2-yl)pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-(furan-2-yl)pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-(furan-2-yl)pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2cnn(-c3nccc(-c4ccc5c(c4)OCO5)n3)c2-c2ccco2)CC1.
What is the InChIKey of [1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-(furan-2-yl)pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is XWVAGKFVHDSLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O4/c1-28-8-10-29(11-9-28)23(31)17-14-26-30(22(17)20-3-2-12-32-20)24-25-7-6-18(27-24)16-4-5-19-21(13-16)34-15-33-19/h2-7,12-14H,8-11,15H2,1H3.
What are the key properties of [1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-(furan-2-yl)pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone?
[1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-(furan-2-yl)pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 458.48 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-(furan-2-yl)pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 29182596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).