3-[4-[3-[4-[2-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]pyrazol-1-yl]acetyl]piperazin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione

C39H41N11O4 — CID 177198034

IUPAC3-[4-[3-[4-[2-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]pyrazol-1-yl]acetyl]piperazin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione
SMILESCc1c(-c2ccc3cnc(Nc4cnn(CC(=O)N5CCN(C6CN(c7ccc(C8CCC(=O)NC8=O)cc7)C6)CC5)c4)nc3c2)cnc2c1NCCO2
InChIInChI=1S/C39H41N11O4/c1-24-32(19-41-38-36(24)40-10-15-54-38)26-2-3-27-17-42-39(45-33(27)16-26)44-28-18-43-50(20-28)23-35(52)48-13-11-47(12-14-48)30-21-49(22-30)29-6-4-25(5-7-29)31-8-9-34(51)46-37(31)53/h2-7,16-20,30-31,40H,8-15,21-23H2,1H3,(H,42,44,45)(H,46,51,53)
InChIKeyCMXWGWNEOAXZRR-UHFFFAOYSA-N
MW727.83 g/mol
LogP3.30
Rot. Bonds8

About 3-[4-[3-[4-[2-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]pyrazol-1-yl]acetyl]piperazin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione

3-[4-[3-[4-[2-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]pyrazol-1-yl]acetyl]piperazin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione (PubChem CID 177198034) has the molecular formula C39H41N11O4 and a molecular weight of 727.83 g/mol. Its IUPAC name is 3-[4-[3-[4-[2-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]pyrazol-1-yl]acetyl]piperazin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[3-[4-[2-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]pyrazol-1-yl]acetyl]piperazin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione
PubChem CID177198034
Molecular FormulaC39H41N11O4
Molecular Weight727.83 g/mol
Exact Mass727.33
IUPAC Name3-[4-[3-[4-[2-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]pyrazol-1-yl]acetyl]piperazin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione
SMILESCc1c(-c2ccc3cnc(Nc4cnn(CC(=O)N5CCN(C6CN(c7ccc(C8CCC(=O)NC8=O)cc7)C6)CC5)c4)nc3c2)cnc2c1NCCO2
InChIInChI=1S/C39H41N11O4/c1-24-32(19-41-38-36(24)40-10-15-54-38)26-2-3-27-17-42-39(45-33(27)16-26)44-28-18-43-50(20-28)23-35(52)48-13-11-47(12-14-48)30-21-49(22-30)29-6-4-25(5-7-29)31-8-9-34(51)46-37(31)53/h2-7,16-20,30-31,40H,8-15,21-23H2,1H3,(H,42,44,45)(H,46,51,53)
InChIKeyCMXWGWNEOAXZRR-UHFFFAOYSA-N
XLogP3.30
TPSA162.74 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.83
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[4-[3-[4-[2-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]pyrazol-1-yl]acetyl]piperazin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[4-[4-[1-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]piperidin-4-yl]piperidin-1-yl]phenyl]piperidine-2,6-dione
CID 177197695
3-[2-fluoro-4-[3-[4-[2-[2-fluoro-4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]acetyl]piperazin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione
CID 177197790
3-[4-[4-[2-[4-[[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]methyl]piperazin-1-yl]pyrimidine-5-carbonyl]piperazin-1-yl]phenyl]piperidine-2,6-dione
CID 177197915
5-[4-[4-[4-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]piperidin-1-yl]phenyl]-6-methylidenepiperidin-2-one
CID 177197491
tert-butyl 7-[2-[4-[2-[4-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]azetidin-3-yl]piperazin-1-yl]acetyl]anilino]quinazolin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 177197738
3-[1-methyl-6-[4-[1-[2-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]acetyl]azetidin-3-yl]piperazin-1-yl]indazol-3-yl]piperidine-2,6-dione
CID 177197520
3-[4-[3-[4-[2-[2-fluoro-4-[[(3Z)-4-[2-methyl-4-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)phenyl]buta-1,3-dien-2-yl]amino]phenyl]acetyl]piperazin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione
CID 177198061
tert-butyl 7-[2-[4-[1-[[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]methyl]azetidin-3-yl]anilino]quinazolin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 177198262
N-methyl-4-[4-[1-[1-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]piperidin-4-yl]piperidin-4-yl]phenyl]-5-oxopentanamide;3-[(3E)-penta-1,3-dien-3-yl]piperidine-2,6-dione
CID 177197876
2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]ethyl]piperazin-1-yl]isoindole-1,3-dione
CID 177197682
3-[3-fluoro-4-[1-[[1-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]-6-methylidenepiperidin-2-one
CID 177197735
1-[4-[4-[[4-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione
CID 177197616

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[4-[2-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]pyrazol-1-yl]acetyl]piperazin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione?
The IUPAC name of 3-[4-[3-[4-[2-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]pyrazol-1-yl]acetyl]piperazin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione (CID 177198034) is 3-[4-[3-[4-[2-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]pyrazol-1-yl]acetyl]piperazin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[3-[4-[2-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]pyrazol-1-yl]acetyl]piperazin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[3-[4-[2-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]pyrazol-1-yl]acetyl]piperazin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione is Cc1c(-c2ccc3cnc(Nc4cnn(CC(=O)N5CCN(C6CN(c7ccc(C8CCC(=O)NC8=O)cc7)C6)CC5)c4)nc3c2)cnc2c1NCCO2.
What is the InChIKey of 3-[4-[3-[4-[2-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]pyrazol-1-yl]acetyl]piperazin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione?
The InChIKey is CMXWGWNEOAXZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41N11O4/c1-24-32(19-41-38-36(24)40-10-15-54-38)26-2-3-27-17-42-39(45-33(27)16-26)44-28-18-43-50(20-28)23-35(52)48-13-11-47(12-14-48)30-21-49(22-30)29-6-4-25(5-7-29)31-8-9-34(51)46-37(31)53/h2-7,16-20,30-31,40H,8-15,21-23H2,1H3,(H,42,44,45)(H,46,51,53).
What are the key properties of 3-[4-[3-[4-[2-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]pyrazol-1-yl]acetyl]piperazin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione?
3-[4-[3-[4-[2-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]pyrazol-1-yl]acetyl]piperazin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione has a molecular weight of 727.83 g/mol, XLogP of 3.30, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[4-[2-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]pyrazol-1-yl]acetyl]piperazin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 177198034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).