4-[[2-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one

C25H22FN5O3 — CID 161222931

IUPAC4-[[2-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3c(Nc4ccnc(-c5ccc(F)cc5OC)n4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C25H22FN5O3/c1-14-6-9-20(24(32)28-14)31-13-18-16(25(31)33)4-3-5-19(18)29-22-10-11-27-23(30-22)17-8-7-15(26)12-21(17)34-2/h3-5,7-8,10-12,20H,1,6,9,13H2,2H3,(H,28,32)(H,27,29,30)
InChIKeyIPJSPWKROVLBDT-UHFFFAOYSA-N
MW459.48 g/mol
LogP3.78
Rot. Bonds5

About 4-[[2-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one

4-[[2-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (PubChem CID 161222931) has the molecular formula C25H22FN5O3 and a molecular weight of 459.48 g/mol. Its IUPAC name is 4-[[2-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name4-[[2-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
PubChem CID161222931
Molecular FormulaC25H22FN5O3
Molecular Weight459.48 g/mol
Exact Mass459.17
IUPAC Name4-[[2-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3c(Nc4ccnc(-c5ccc(F)cc5OC)n4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C25H22FN5O3/c1-14-6-9-20(24(32)28-14)31-13-18-16(25(31)33)4-3-5-19(18)29-22-10-11-27-23(30-22)17-8-7-15(26)12-21(17)34-2/h3-5,7-8,10-12,20H,1,6,9,13H2,2H3,(H,28,32)(H,27,29,30)
InChIKeyIPJSPWKROVLBDT-UHFFFAOYSA-N
XLogP3.78
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-(2-methoxyanilino)pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide
CID 170243959
2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[2-(5,6,7,8-tetrahydronaphthalen-2-ylamino)pyrimidin-4-yl]amino]-3H-isoindol-1-one
CID 167642770
3-[7-[[2-(N-methylanilino)pyrimidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 150790700
3-[3-oxo-7-(pyrimidin-4-ylamino)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162504336
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]acetamide
CID 153385156
2-(6-methylidene-2-oxopiperidin-3-yl)-4-(piperidin-4-ylamino)-3H-isoindol-1-one
CID 167471106
2-(6-methylidene-2-oxopiperidin-3-yl)-4-[2-(4-methyl-3-oxopentoxy)ethylamino]-3H-isoindol-1-one
CID 170236568
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2,4-difluorobenzamide
CID 154810843
4-[(2-chlorophenyl)methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 118118498
N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-3-[2-(2-propoxyethoxy)ethoxy]propanamide
CID 158300924
4-(1,3-benzoxazol-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 118118525
(3S)-3-[7-[(2-fluoro-5-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 121314609

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The IUPAC name of 4-[[2-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (CID 161222931) is 4-[[2-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.
What is the SMILES notation for 4-[[2-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The canonical SMILES for 4-[[2-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is C=C1CCC(N2Cc3c(Nc4ccnc(-c5ccc(F)cc5OC)n4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 4-[[2-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The InChIKey is IPJSPWKROVLBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O3/c1-14-6-9-20(24(32)28-14)31-13-18-16(25(31)33)4-3-5-19(18)29-22-10-11-27-23(30-22)17-8-7-15(26)12-21(17)34-2/h3-5,7-8,10-12,20H,1,6,9,13H2,2H3,(H,28,32)(H,27,29,30).
What are the key properties of 4-[[2-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
4-[[2-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one has a molecular weight of 459.48 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 161222931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).