[(4Z)-4-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidene-2-oxoimidazolidin-1-yl]methyl 3-(4-methylpiperazin-1-yl)propanoate

C29H33ClFN9O3 — CID 121257352

IUPAC[(4Z)-4-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidene-2-oxoimidazolidin-1-yl]methyl 3-(4-methylpiperazin-1-yl)propanoate
SMILESC=c1/c(=C/c2cnn3c(NC4CC4)cc(Nc4cc(Cl)ccc4F)nc23)[nH]c(=O)n1COC(=O)CCN1CCN(C)CC1
InChIInChI=1S/C29H33ClFN9O3/c1-18-23(35-29(42)39(18)17-43-27(41)7-8-38-11-9-37(2)10-12-38)13-19-16-32-40-26(33-21-4-5-21)15-25(36-28(19)40)34-24-14-20(30)3-6-22(24)31/h3,6,13-16,21,33H,1,4-5,7-12,17H2,2H3,(H,34,36)(H,35,42)/b23-13-
InChIKeyNEGPALHCYFHEJK-QRVIBDJDSA-N
MW610.09 g/mol
LogP1.71
Rot. Bonds10

About [(4Z)-4-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidene-2-oxoimidazolidin-1-yl]methyl 3-(4-methylpiperazin-1-yl)propanoate

[(4Z)-4-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidene-2-oxoimidazolidin-1-yl]methyl 3-(4-methylpiperazin-1-yl)propanoate (PubChem CID 121257352) has the molecular formula C29H33ClFN9O3 and a molecular weight of 610.09 g/mol. Its IUPAC name is [(4Z)-4-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidene-2-oxoimidazolidin-1-yl]methyl 3-(4-methylpiperazin-1-yl)propanoate.

Molecular Properties

Compound Name[(4Z)-4-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidene-2-oxoimidazolidin-1-yl]methyl 3-(4-methylpiperazin-1-yl)propanoate
PubChem CID121257352
Molecular FormulaC29H33ClFN9O3
Molecular Weight610.09 g/mol
Exact Mass609.24
IUPAC Name[(4Z)-4-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidene-2-oxoimidazolidin-1-yl]methyl 3-(4-methylpiperazin-1-yl)propanoate
SMILESC=c1/c(=C/c2cnn3c(NC4CC4)cc(Nc4cc(Cl)ccc4F)nc23)[nH]c(=O)n1COC(=O)CCN1CCN(C)CC1
InChIInChI=1S/C29H33ClFN9O3/c1-18-23(35-29(42)39(18)17-43-27(41)7-8-38-11-9-37(2)10-12-38)13-19-16-32-40-26(33-21-4-5-21)15-25(36-28(19)40)34-24-14-20(30)3-6-22(24)31/h3,6,13-16,21,33H,1,4-5,7-12,17H2,2H3,(H,34,36)(H,35,42)/b23-13-
InChIKeyNEGPALHCYFHEJK-QRVIBDJDSA-N
XLogP1.71
TPSA124.82 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.09
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze [(4Z)-4-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidene-2-oxoimidazolidin-1-yl]methyl 3-(4-methylpiperazin-1-yl)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4Z)-4-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidene-2-oxoimidazolidin-1-yl]methyl 3-(4-methylpiperazin-1-yl)propanoate?
The IUPAC name of [(4Z)-4-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidene-2-oxoimidazolidin-1-yl]methyl 3-(4-methylpiperazin-1-yl)propanoate (CID 121257352) is [(4Z)-4-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidene-2-oxoimidazolidin-1-yl]methyl 3-(4-methylpiperazin-1-yl)propanoate.
What is the SMILES notation for [(4Z)-4-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidene-2-oxoimidazolidin-1-yl]methyl 3-(4-methylpiperazin-1-yl)propanoate?
The canonical SMILES for [(4Z)-4-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidene-2-oxoimidazolidin-1-yl]methyl 3-(4-methylpiperazin-1-yl)propanoate is C=c1/c(=C/c2cnn3c(NC4CC4)cc(Nc4cc(Cl)ccc4F)nc23)[nH]c(=O)n1COC(=O)CCN1CCN(C)CC1.
What is the InChIKey of [(4Z)-4-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidene-2-oxoimidazolidin-1-yl]methyl 3-(4-methylpiperazin-1-yl)propanoate?
The InChIKey is NEGPALHCYFHEJK-QRVIBDJDSA-N. The full InChI is InChI=1S/C29H33ClFN9O3/c1-18-23(35-29(42)39(18)17-43-27(41)7-8-38-11-9-37(2)10-12-38)13-19-16-32-40-26(33-21-4-5-21)15-25(36-28(19)40)34-24-14-20(30)3-6-22(24)31/h3,6,13-16,21,33H,1,4-5,7-12,17H2,2H3,(H,34,36)(H,35,42)/b23-13-.
What are the key properties of [(4Z)-4-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidene-2-oxoimidazolidin-1-yl]methyl 3-(4-methylpiperazin-1-yl)propanoate?
[(4Z)-4-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidene-2-oxoimidazolidin-1-yl]methyl 3-(4-methylpiperazin-1-yl)propanoate has a molecular weight of 610.09 g/mol, XLogP of 1.71, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(4Z)-4-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidene-2-oxoimidazolidin-1-yl]methyl 3-(4-methylpiperazin-1-yl)propanoate is sourced from PubChem (CID 121257352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).