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

C24H21ClN6O3S — CID 59835171

IUPAC(3aR,5R,6aS)-2-[[4-[3-chloro-4-(1,3-thiazol-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(OCc6nccs6)c(Cl)c5)c4c3)=N[C@@H]2C1
InChIInChI=1S/C24H21ClN6O3S/c25-17-8-14(2-4-20(17)33-11-22-26-5-6-35-22)29-23-16-7-13(1-3-18(16)27-12-28-23)30-24-31-19-9-15(32)10-21(19)34-24/h1-8,12,15,19,21,32H,9-11H2,(H,30,31)(H,27,28,29)/t15-,19-,21+/m1/s1
InChIKeyYARKLFAJKNLFJW-VMRPVKRXSA-N
MW508.99 g/mol
LogP4.75
Rot. Bonds6

About (3aR,5R,6aS)-2-[[4-[3-chloro-4-(1,3-thiazol-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-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol (PubChem CID 59835171) has the molecular formula C24H21ClN6O3S and a molecular weight of 508.99 g/mol. Its IUPAC name is (3aR,5R,6aS)-2-[[4-[3-chloro-4-(1,3-thiazol-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-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol
PubChem CID59835171
Molecular FormulaC24H21ClN6O3S
Molecular Weight508.99 g/mol
Exact Mass508.11
IUPAC Name(3aR,5R,6aS)-2-[[4-[3-chloro-4-(1,3-thiazol-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(OCc6nccs6)c(Cl)c5)c4c3)=N[C@@H]2C1
InChIInChI=1S/C24H21ClN6O3S/c25-17-8-14(2-4-20(17)33-11-22-26-5-6-35-22)29-23-16-7-13(1-3-18(16)27-12-28-23)30-24-31-19-9-15(32)10-21(19)34-24/h1-8,12,15,19,21,32H,9-11H2,(H,30,31)(H,27,28,29)/t15-,19-,21+/m1/s1
InChIKeyYARKLFAJKNLFJW-VMRPVKRXSA-N
XLogP4.75
TPSA113.78 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.99
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (3aR,5R,6aS)-2-[[4-[3-chloro-4-(1,3-thiazol-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-(1,3-thiazol-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-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol (CID 59835171) is (3aR,5R,6aS)-2-[[4-[3-chloro-4-(1,3-thiazol-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-(1,3-thiazol-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-(1,3-thiazol-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(OCc6nccs6)c(Cl)c5)c4c3)=N[C@@H]2C1.
What is the InChIKey of (3aR,5R,6aS)-2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol?
The InChIKey is YARKLFAJKNLFJW-VMRPVKRXSA-N. The full InChI is InChI=1S/C24H21ClN6O3S/c25-17-8-14(2-4-20(17)33-11-22-26-5-6-35-22)29-23-16-7-13(1-3-18(16)27-12-28-23)30-24-31-19-9-15(32)10-21(19)34-24/h1-8,12,15,19,21,32H,9-11H2,(H,30,31)(H,27,28,29)/t15-,19-,21+/m1/s1.
What are the key properties of (3aR,5R,6aS)-2-[[4-[3-chloro-4-(1,3-thiazol-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-(1,3-thiazol-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 508.99 g/mol, XLogP of 4.75, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6aS)-2-[[4-[3-chloro-4-(1,3-thiazol-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 59835171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).