1-[(5S)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-5-methyl-4H-1,3-oxazol-5-yl]ethanol

C26H25ClN6O3 — CID 70790309

IUPAC1-[(5S)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-5-methyl-4H-1,3-oxazol-5-yl]ethanol
SMILESCC(O)[C@]1(C)CN=C(Nc2ccc3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c3c2)O1
InChIInChI=1S/C26H25ClN6O3/c1-16(34)26(2)14-29-25(36-26)33-17-6-8-22-20(11-17)24(31-15-30-22)32-18-7-9-23(21(27)12-18)35-13-19-5-3-4-10-28-19/h3-12,15-16,34H,13-14H2,1-2H3,(H,29,33)(H,30,31,32)/t16?,26-/m0/s1
InChIKeyNOUZOQPYJWIZLS-TZHIXCAUSA-N
MW504.98 g/mol
LogP4.94
Rot. Bonds7

About 1-[(5S)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-5-methyl-4H-1,3-oxazol-5-yl]ethanol

1-[(5S)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-5-methyl-4H-1,3-oxazol-5-yl]ethanol (PubChem CID 70790309) has the molecular formula C26H25ClN6O3 and a molecular weight of 504.98 g/mol. Its IUPAC name is 1-[(5S)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-5-methyl-4H-1,3-oxazol-5-yl]ethanol.

Molecular Properties

Compound Name1-[(5S)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-5-methyl-4H-1,3-oxazol-5-yl]ethanol
PubChem CID70790309
Molecular FormulaC26H25ClN6O3
Molecular Weight504.98 g/mol
Exact Mass504.17
IUPAC Name1-[(5S)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-5-methyl-4H-1,3-oxazol-5-yl]ethanol
SMILESCC(O)[C@]1(C)CN=C(Nc2ccc3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c3c2)O1
InChIInChI=1S/C26H25ClN6O3/c1-16(34)26(2)14-29-25(36-26)33-17-6-8-22-20(11-17)24(31-15-30-22)32-18-7-9-23(21(27)12-18)35-13-19-5-3-4-10-28-19/h3-12,15-16,34H,13-14H2,1-2H3,(H,29,33)(H,30,31,32)/t16?,26-/m0/s1
InChIKeyNOUZOQPYJWIZLS-TZHIXCAUSA-N
XLogP4.94
TPSA113.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.98
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-5-methyl-4H-1,3-oxazol-5-yl]ethanol?
The IUPAC name of 1-[(5S)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-5-methyl-4H-1,3-oxazol-5-yl]ethanol (CID 70790309) is 1-[(5S)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-5-methyl-4H-1,3-oxazol-5-yl]ethanol.
What is the SMILES notation for 1-[(5S)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-5-methyl-4H-1,3-oxazol-5-yl]ethanol?
The canonical SMILES for 1-[(5S)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-5-methyl-4H-1,3-oxazol-5-yl]ethanol is CC(O)[C@]1(C)CN=C(Nc2ccc3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c3c2)O1.
What is the InChIKey of 1-[(5S)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-5-methyl-4H-1,3-oxazol-5-yl]ethanol?
The InChIKey is NOUZOQPYJWIZLS-TZHIXCAUSA-N. The full InChI is InChI=1S/C26H25ClN6O3/c1-16(34)26(2)14-29-25(36-26)33-17-6-8-22-20(11-17)24(31-15-30-22)32-18-7-9-23(21(27)12-18)35-13-19-5-3-4-10-28-19/h3-12,15-16,34H,13-14H2,1-2H3,(H,29,33)(H,30,31,32)/t16?,26-/m0/s1.
What are the key properties of 1-[(5S)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-5-methyl-4H-1,3-oxazol-5-yl]ethanol?
1-[(5S)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-5-methyl-4H-1,3-oxazol-5-yl]ethanol has a molecular weight of 504.98 g/mol, XLogP of 4.94, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-5-methyl-4H-1,3-oxazol-5-yl]ethanol is sourced from PubChem (CID 70790309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).