(3aR,5R,6aS)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol

C26H23ClN6O3 — CID 59835130

IUPAC(3aR,5R,6aS)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol
SMILESO[C@H]1C[C@@H]2OC(Nc3ccc4ncnc(Nc5ccc(OCc6ccccn6)c(Cl)c5)c4c3)=N[C@@H]2C1
InChIInChI=1S/C26H23ClN6O3/c27-20-10-16(5-7-23(20)35-13-17-3-1-2-8-28-17)31-25-19-9-15(4-6-21(19)29-14-30-25)32-26-33-22-11-18(34)12-24(22)36-26/h1-10,14,18,22,24,34H,11-13H2,(H,32,33)(H,29,30,31)/t18-,22-,24+/m1/s1
InChIKeyHKWZRJIKNVLQOA-XANCMCCPSA-N
MW502.96 g/mol
LogP4.69
Rot. Bonds6

About (3aR,5R,6aS)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol

(3aR,5R,6aS)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol (PubChem CID 59835130) has the molecular formula C26H23ClN6O3 and a molecular weight of 502.96 g/mol. Its IUPAC name is (3aR,5R,6aS)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol.

Molecular Properties

Compound Name(3aR,5R,6aS)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol
PubChem CID59835130
Molecular FormulaC26H23ClN6O3
Molecular Weight502.96 g/mol
Exact Mass502.15
IUPAC Name(3aR,5R,6aS)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol
SMILESO[C@H]1C[C@@H]2OC(Nc3ccc4ncnc(Nc5ccc(OCc6ccccn6)c(Cl)c5)c4c3)=N[C@@H]2C1
InChIInChI=1S/C26H23ClN6O3/c27-20-10-16(5-7-23(20)35-13-17-3-1-2-8-28-17)31-25-19-9-15(4-6-21(19)29-14-30-25)32-26-33-22-11-18(34)12-24(22)36-26/h1-10,14,18,22,24,34H,11-13H2,(H,32,33)(H,29,30,31)/t18-,22-,24+/m1/s1
InChIKeyHKWZRJIKNVLQOA-XANCMCCPSA-N
XLogP4.69
TPSA113.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.96
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (3aR,5R,6aS)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6aS)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol?
The IUPAC name of (3aR,5R,6aS)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol (CID 59835130) is (3aR,5R,6aS)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol.
What is the SMILES notation for (3aR,5R,6aS)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol?
The canonical SMILES for (3aR,5R,6aS)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol is O[C@H]1C[C@@H]2OC(Nc3ccc4ncnc(Nc5ccc(OCc6ccccn6)c(Cl)c5)c4c3)=N[C@@H]2C1.
What is the InChIKey of (3aR,5R,6aS)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol?
The InChIKey is HKWZRJIKNVLQOA-XANCMCCPSA-N. The full InChI is InChI=1S/C26H23ClN6O3/c27-20-10-16(5-7-23(20)35-13-17-3-1-2-8-28-17)31-25-19-9-15(4-6-21(19)29-14-30-25)32-26-33-22-11-18(34)12-24(22)36-26/h1-10,14,18,22,24,34H,11-13H2,(H,32,33)(H,29,30,31)/t18-,22-,24+/m1/s1.
What are the key properties of (3aR,5R,6aS)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol?
(3aR,5R,6aS)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol has a molecular weight of 502.96 g/mol, XLogP of 4.69, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6aS)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol is sourced from PubChem (CID 59835130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).