2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-carbaldehyde

C26H22ClN7O3 — CID 59835167

IUPAC2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-carbaldehyde
SMILESO=CN1CC2N=C(Nc3ccc4ncnc(Nc5ccc(OCc6ccccn6)c(Cl)c5)c4c3)OC2C1
InChIInChI=1S/C26H22ClN7O3/c27-20-10-17(5-7-23(20)36-13-18-3-1-2-8-28-18)31-25-19-9-16(4-6-21(19)29-14-30-25)32-26-33-22-11-34(15-35)12-24(22)37-26/h1-10,14-15,22,24H,11-13H2,(H,32,33)(H,29,30,31)
InChIKeyNWGLCCSNDRTDGB-UHFFFAOYSA-N
MW515.96 g/mol
LogP4.01
Rot. Bonds7

About 2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-carbaldehyde

2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-carbaldehyde (PubChem CID 59835167) has the molecular formula C26H22ClN7O3 and a molecular weight of 515.96 g/mol. Its IUPAC name is 2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-carbaldehyde.

Molecular Properties

Compound Name2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-carbaldehyde
PubChem CID59835167
Molecular FormulaC26H22ClN7O3
Molecular Weight515.96 g/mol
Exact Mass515.15
IUPAC Name2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-carbaldehyde
SMILESO=CN1CC2N=C(Nc3ccc4ncnc(Nc5ccc(OCc6ccccn6)c(Cl)c5)c4c3)OC2C1
InChIInChI=1S/C26H22ClN7O3/c27-20-10-17(5-7-23(20)36-13-18-3-1-2-8-28-18)31-25-19-9-16(4-6-21(19)29-14-30-25)32-26-33-22-11-34(15-35)12-24(22)37-26/h1-10,14-15,22,24H,11-13H2,(H,32,33)(H,29,30,31)
InChIKeyNWGLCCSNDRTDGB-UHFFFAOYSA-N
XLogP4.01
TPSA113.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.96
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-carbaldehyde?
The IUPAC name of 2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-carbaldehyde (CID 59835167) is 2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-carbaldehyde.
What is the SMILES notation for 2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-carbaldehyde?
The canonical SMILES for 2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-carbaldehyde is O=CN1CC2N=C(Nc3ccc4ncnc(Nc5ccc(OCc6ccccn6)c(Cl)c5)c4c3)OC2C1.
What is the InChIKey of 2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-carbaldehyde?
The InChIKey is NWGLCCSNDRTDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN7O3/c27-20-10-17(5-7-23(20)36-13-18-3-1-2-8-28-18)31-25-19-9-16(4-6-21(19)29-14-30-25)32-26-33-22-11-34(15-35)12-24(22)37-26/h1-10,14-15,22,24H,11-13H2,(H,32,33)(H,29,30,31).
What are the key properties of 2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-carbaldehyde?
2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-carbaldehyde has a molecular weight of 515.96 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-carbaldehyde is sourced from PubChem (CID 59835167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).