5-[[4-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione

C42H47N11O6 — CID 172610441

IUPAC5-[[4-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione
SMILESCC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(C5CCN(Cc6ccc7c(c6)C(=O)N(N6CCC(=O)NC6=O)C7=O)CC5)CC4)cn3)nc2n(C2CCCC2)c1=O
InChIInChI=1S/C42H47N11O6/c1-25-33-23-44-41(47-37(33)52(29-5-3-4-6-29)40(58)36(25)26(2)54)45-34-10-8-30(22-43-34)50-19-17-49(18-20-50)28-11-14-48(15-12-28)24-27-7-9-31-32(21-27)39(57)53(38(31)56)51-16-13-35(55)46-42(51)59/h7-10,21-23,28-29H,3-6,11-20,24H2,1-2H3,(H,46,55,59)(H,43,44,45,47)
InChIKeyHKQYDPUCIZOPDM-UHFFFAOYSA-N
MW801.91 g/mol
LogP3.80
Rot. Bonds9

About 5-[[4-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione

5-[[4-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione (PubChem CID 172610441) has the molecular formula C42H47N11O6 and a molecular weight of 801.91 g/mol. Its IUPAC name is 5-[[4-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[[4-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione
PubChem CID172610441
Molecular FormulaC42H47N11O6
Molecular Weight801.91 g/mol
Exact Mass801.37
IUPAC Name5-[[4-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione
SMILESCC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(C5CCN(Cc6ccc7c(c6)C(=O)N(N6CCC(=O)NC6=O)C7=O)CC5)CC4)cn3)nc2n(C2CCCC2)c1=O
InChIInChI=1S/C42H47N11O6/c1-25-33-23-44-41(47-37(33)52(29-5-3-4-6-29)40(58)36(25)26(2)54)45-34-10-8-30(22-43-34)50-19-17-49(18-20-50)28-11-14-48(15-12-28)24-27-7-9-31-32(21-27)39(57)53(38(31)56)51-16-13-35(55)46-42(51)59/h7-10,21-23,28-29H,3-6,11-20,24H2,1-2H3,(H,46,55,59)(H,43,44,45,47)
InChIKeyHKQYDPUCIZOPDM-UHFFFAOYSA-N
XLogP3.80
TPSA186.28 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.91
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 5-[[4-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione with MolForge

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Related Compounds

5-[3-[4-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 156789701
5-[(3S)-3-[[1-[[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]methyl]piperidin-4-yl]amino]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 175421924
6-acetyl-8-cyclopentyl-5-methyl-2-[(5-pyrrolidin-1-yl-2-pyridinyl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 10173482
6-acetyl-2-[[5-[4-(4-acetylpiperazin-1-yl)piperidin-1-yl]-2-pyridinyl]amino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one
CID 118699829
6-acetyl-2-[[5-[4-[4-[(7-bromo-2-deuterio-1-oxo-3H-isoindol-5-yl)methyl]piperazin-1-yl]piperidin-1-yl]-2-pyridinyl]amino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one
CID 175906692
1-[4-[4-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione
CID 170379818
3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]cyclobutane-1-carboxylic acid
CID 178071364
3-[4-[4-[4-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-1-yl]piperidin-1-yl]phenyl]piperidine-2,6-dione
CID 170586702
1-[3-[4-[1-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperidin-4-yl]piperazin-1-yl]-5-fluoro-2-(methylamino)benzenecarboximidoyl]-1,3-diazinane-2,4-dione
CID 170586258
3-[3-[4-[1-[[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]methyl]piperidin-3-yl]piperazin-1-yl]phenyl]piperidine-2,6-dione
CID 170586450
3-[3-[4-[(3S)-1-[[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]methyl]piperidin-3-yl]piperazin-1-yl]phenyl]piperidine-2,6-dione
CID 170325434
acetic acid;6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 175123063

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione?
The IUPAC name of 5-[[4-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione (CID 172610441) is 5-[[4-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[[4-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[[4-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione is CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(C5CCN(Cc6ccc7c(c6)C(=O)N(N6CCC(=O)NC6=O)C7=O)CC5)CC4)cn3)nc2n(C2CCCC2)c1=O.
What is the InChIKey of 5-[[4-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione?
The InChIKey is HKQYDPUCIZOPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47N11O6/c1-25-33-23-44-41(47-37(33)52(29-5-3-4-6-29)40(58)36(25)26(2)54)45-34-10-8-30(22-43-34)50-19-17-49(18-20-50)28-11-14-48(15-12-28)24-27-7-9-31-32(21-27)39(57)53(38(31)56)51-16-13-35(55)46-42(51)59/h7-10,21-23,28-29H,3-6,11-20,24H2,1-2H3,(H,46,55,59)(H,43,44,45,47).
What are the key properties of 5-[[4-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione?
5-[[4-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione has a molecular weight of 801.91 g/mol, XLogP of 3.80, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione is sourced from PubChem (CID 172610441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).