4-[[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluoro-N-methylbenzamide

C21H19FN8O3 — CID 163982704

IUPAC4-[[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluoro-N-methylbenzamide
SMILESCNC(=O)c1ccc(Nc2c/c(=N\C3CC3)n3ncc(=Cc4[nH]c(=O)[nH]c4O)c3n2)c(F)c1
InChIInChI=1S/C21H19FN8O3/c1-23-19(31)10-2-5-14(13(22)6-10)26-16-8-17(25-12-3-4-12)30-18(28-16)11(9-24-30)7-15-20(32)29-21(33)27-15/h2,5-9,12,26,32H,3-4H2,1H3,(H,23,31)(H2,27,29,33)/b11-7?,25-17+
InChIKeyCXDJFYJZMJCCRK-XPKFGYRNSA-N
MW450.43 g/mol
LogP0.30
Rot. Bonds5

About 4-[[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluoro-N-methylbenzamide

4-[[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluoro-N-methylbenzamide (PubChem CID 163982704) has the molecular formula C21H19FN8O3 and a molecular weight of 450.43 g/mol. Its IUPAC name is 4-[[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name4-[[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluoro-N-methylbenzamide
PubChem CID163982704
Molecular FormulaC21H19FN8O3
Molecular Weight450.43 g/mol
Exact Mass450.16
IUPAC Name4-[[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluoro-N-methylbenzamide
SMILESCNC(=O)c1ccc(Nc2c/c(=N\C3CC3)n3ncc(=Cc4[nH]c(=O)[nH]c4O)c3n2)c(F)c1
InChIInChI=1S/C21H19FN8O3/c1-23-19(31)10-2-5-14(13(22)6-10)26-16-8-17(25-12-3-4-12)30-18(28-16)11(9-24-30)7-15-20(32)29-21(33)27-15/h2,5-9,12,26,32H,3-4H2,1H3,(H,23,31)(H2,27,29,33)/b11-7?,25-17+
InChIKeyCXDJFYJZMJCCRK-XPKFGYRNSA-N
XLogP0.30
TPSA152.56 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.43
LogP ≤ 50.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluoro-N-(1-methylidenepiperidin-1-ium-4-yl)benzamide
CID 137094837
4-[[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluoro-N-piperidin-3-ylbenzamide
CID 137292375
4-[[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluoro-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 137317523
4-[(E)-[7-cyclopropylimino-5-(2-fluoro-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
CID 137304386
4-[[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-methylbenzonitrile
CID 137128601
N-[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-2,4-difluorobenzamide
CID 137289896
4-[(E)-[7-cyclopropylimino-5-(2-methoxy-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
CID 137292508
4-[[5-[(5-chloro-4-methyl-3-pyridinyl)amino]-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
CID 137133235
4-[(E)-[7-cyclopropylimino-5-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
CID 137303116
4-[(E)-[5-(3-chloro-4-methoxyanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
CID 137303228
4-[(E)-[7-cyclopropylimino-5-[1-(3,5-difluorophenyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
CID 137283338
N-[4-[[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]-1-methylcyclopropane-1-carboxamide
CID 137316483

Frequently Asked Questions

What is the IUPAC name of 4-[[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluoro-N-methylbenzamide?
The IUPAC name of 4-[[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluoro-N-methylbenzamide (CID 163982704) is 4-[[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluoro-N-methylbenzamide.
What is the SMILES notation for 4-[[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluoro-N-methylbenzamide?
The canonical SMILES for 4-[[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluoro-N-methylbenzamide is CNC(=O)c1ccc(Nc2c/c(=N\C3CC3)n3ncc(=Cc4[nH]c(=O)[nH]c4O)c3n2)c(F)c1.
What is the InChIKey of 4-[[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluoro-N-methylbenzamide?
The InChIKey is CXDJFYJZMJCCRK-XPKFGYRNSA-N. The full InChI is InChI=1S/C21H19FN8O3/c1-23-19(31)10-2-5-14(13(22)6-10)26-16-8-17(25-12-3-4-12)30-18(28-16)11(9-24-30)7-15-20(32)29-21(33)27-15/h2,5-9,12,26,32H,3-4H2,1H3,(H,23,31)(H2,27,29,33)/b11-7?,25-17+.
What are the key properties of 4-[[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluoro-N-methylbenzamide?
4-[[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluoro-N-methylbenzamide has a molecular weight of 450.43 g/mol, XLogP of 0.30, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluoro-N-methylbenzamide is sourced from PubChem (CID 163982704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).