2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[2-(5,6,7,8-tetrahydronaphthalen-2-ylamino)pyrimidin-4-yl]amino]-3H-isoindol-1-one

C28H28N6O2 — CID 167642770

IUPAC2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[2-(5,6,7,8-tetrahydronaphthalen-2-ylamino)pyrimidin-4-yl]amino]-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3c(Nc4ccnc(Nc5ccc6c(c5)CCCC6)n4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C28H28N6O2/c1-17-9-12-24(26(35)30-17)34-16-22-21(27(34)36)7-4-8-23(22)32-25-13-14-29-28(33-25)31-20-11-10-18-5-2-3-6-19(18)15-20/h4,7-8,10-11,13-15,24H,1-3,5-6,9,12,16H2,(H,30,35)(H2,29,31,32,33)
InChIKeyIRSBYTDSFHJMHJ-UHFFFAOYSA-N
MW480.57 g/mol
LogP4.59
Rot. Bonds5

About 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[2-(5,6,7,8-tetrahydronaphthalen-2-ylamino)pyrimidin-4-yl]amino]-3H-isoindol-1-one

2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[2-(5,6,7,8-tetrahydronaphthalen-2-ylamino)pyrimidin-4-yl]amino]-3H-isoindol-1-one (PubChem CID 167642770) has the molecular formula C28H28N6O2 and a molecular weight of 480.57 g/mol. Its IUPAC name is 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[2-(5,6,7,8-tetrahydronaphthalen-2-ylamino)pyrimidin-4-yl]amino]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[2-(5,6,7,8-tetrahydronaphthalen-2-ylamino)pyrimidin-4-yl]amino]-3H-isoindol-1-one
PubChem CID167642770
Molecular FormulaC28H28N6O2
Molecular Weight480.57 g/mol
Exact Mass480.23
IUPAC Name2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[2-(5,6,7,8-tetrahydronaphthalen-2-ylamino)pyrimidin-4-yl]amino]-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3c(Nc4ccnc(Nc5ccc6c(c5)CCCC6)n4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C28H28N6O2/c1-17-9-12-24(26(35)30-17)34-16-22-21(27(34)36)7-4-8-23(22)32-25-13-14-29-28(33-25)31-20-11-10-18-5-2-3-6-19(18)15-20/h4,7-8,10-11,13-15,24H,1-3,5-6,9,12,16H2,(H,30,35)(H2,29,31,32,33)
InChIKeyIRSBYTDSFHJMHJ-UHFFFAOYSA-N
XLogP4.59
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[2-(5,6,7,8-tetrahydronaphthalen-2-ylamino)pyrimidin-4-yl]amino]-3H-isoindol-1-one with MolForge

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Related Compounds

2-[[2-(2,3-dihydro-1H-inden-5-ylamino)pyrimidin-4-yl]amino]-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide
CID 156698695
4-[[2-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 161222931
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
3-[3-oxo-7-(pyrimidin-4-ylamino)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162504336
3-[7-[[2-(N-methylanilino)pyrimidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 150790700
2-(6-methylidene-2-oxopiperidin-3-yl)-4-(piperidin-4-ylamino)-3H-isoindol-1-one
CID 167471106
3-[7-[[2-[3-[[4-[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]piperidin-1-yl]methyl]anilino]pyrimidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169092566
3-[3-oxo-7-[[2-[[3-[4-(4-quinoxalin-2-ylpyrazol-1-yl)piperidin-1-yl]cyclopentyl]amino]pyrimidin-4-yl]amino]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170548024
3-[7-(2-chloroethylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 142407873
N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-3-[2-(2-propoxyethoxy)ethoxy]propanamide
CID 158300924
2-(6-methylidene-2-oxopiperidin-3-yl)-4-[2-(4-methyl-3-oxopentoxy)ethylamino]-3H-isoindol-1-one
CID 170236568
4-(1,3-benzoxazol-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 118118525

Frequently Asked Questions

What is the IUPAC name of 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[2-(5,6,7,8-tetrahydronaphthalen-2-ylamino)pyrimidin-4-yl]amino]-3H-isoindol-1-one?
The IUPAC name of 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) is 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[2-(5,6,7,8-tetrahydronaphthalen-2-ylamino)pyrimidin-4-yl]amino]-3H-isoindol-1-one.
What is the SMILES notation for 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[2-(5,6,7,8-tetrahydronaphthalen-2-ylamino)pyrimidin-4-yl]amino]-3H-isoindol-1-one?
The canonical SMILES for 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[2-(5,6,7,8-tetrahydronaphthalen-2-ylamino)pyrimidin-4-yl]amino]-3H-isoindol-1-one is C=C1CCC(N2Cc3c(Nc4ccnc(Nc5ccc6c(c5)CCCC6)n4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[2-(5,6,7,8-tetrahydronaphthalen-2-ylamino)pyrimidin-4-yl]amino]-3H-isoindol-1-one?
The InChIKey is IRSBYTDSFHJMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O2/c1-17-9-12-24(26(35)30-17)34-16-22-21(27(34)36)7-4-8-23(22)32-25-13-14-29-28(33-25)31-20-11-10-18-5-2-3-6-19(18)15-20/h4,7-8,10-11,13-15,24H,1-3,5-6,9,12,16H2,(H,30,35)(H2,29,31,32,33).
What are the key properties of 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[2-(5,6,7,8-tetrahydronaphthalen-2-ylamino)pyrimidin-4-yl]amino]-3H-isoindol-1-one?
2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[2-(5,6,7,8-tetrahydronaphthalen-2-ylamino)pyrimidin-4-yl]amino]-3H-isoindol-1-one has a molecular weight of 480.57 g/mol, XLogP of 4.59, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[2-(5,6,7,8-tetrahydronaphthalen-2-ylamino)pyrimidin-4-yl]amino]-3H-isoindol-1-one is sourced from PubChem (CID 167642770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).