[4-(1,3-benzoxazol-7-yloxy)-2-chlorophenyl]-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone

C20H10Cl2N4O3 — CID 164580572

IUPAC[4-(1,3-benzoxazol-7-yloxy)-2-chlorophenyl]-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone
SMILESO=C(c1ccc(Oc2cccc3ncoc23)cc1Cl)c1c[nH]c2ncnc(Cl)c12
InChIInChI=1S/C20H10Cl2N4O3/c21-13-6-10(29-15-3-1-2-14-18(15)28-9-26-14)4-5-11(13)17(27)12-7-23-20-16(12)19(22)24-8-25-20/h1-9H,(H,23,24,25)
InChIKeyGMMYXAPBBIOXQI-UHFFFAOYSA-N
MW425.23 g/mol
LogP5.43
Rot. Bonds4

About [4-(1,3-benzoxazol-7-yloxy)-2-chlorophenyl]-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone

[4-(1,3-benzoxazol-7-yloxy)-2-chlorophenyl]-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone (PubChem CID 164580572) has the molecular formula C20H10Cl2N4O3 and a molecular weight of 425.23 g/mol. Its IUPAC name is [4-(1,3-benzoxazol-7-yloxy)-2-chlorophenyl]-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzoxazol-7-yloxy)-2-chlorophenyl]-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone
PubChem CID164580572
Molecular FormulaC20H10Cl2N4O3
Molecular Weight425.23 g/mol
Exact Mass424.01
IUPAC Name[4-(1,3-benzoxazol-7-yloxy)-2-chlorophenyl]-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone
SMILESO=C(c1ccc(Oc2cccc3ncoc23)cc1Cl)c1c[nH]c2ncnc(Cl)c12
InChIInChI=1S/C20H10Cl2N4O3/c21-13-6-10(29-15-3-1-2-14-18(15)28-9-26-14)4-5-11(13)17(27)12-7-23-20-16(12)19(22)24-8-25-20/h1-9H,(H,23,24,25)
InChIKeyGMMYXAPBBIOXQI-UHFFFAOYSA-N
XLogP5.43
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.23
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-(1,3-benzoxazol-7-yloxy)-2-chlorophenyl]-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-chloro-4-[(2-ethyl-1-benzofuran-7-yl)oxy]phenyl]-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone
CID 164580695
[2-chloro-4-[(5-methoxy-1-benzofuran-7-yl)oxy]phenyl]-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone
CID 164580701
(4-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-chloro-4-(4-chlorophenoxy)phenyl]methanone
CID 155367080
5-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-chlorophenoxy]-N-methylpyridine-2-carboxamide
CID 134297153
[4-(4-chlorophenoxy)phenyl]-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone
CID 134283436
[2-chloro-4-[[2-(fluoromethyl)-1-benzofuran-7-yl]oxy]phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 164580654
(2-chloro-4-phenoxyphenyl)-[4-[[6-(hydroxymethyl)piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 134283140
(2-chloro-4-phenoxyphenyl)-[4-(piperidin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 134283521
(2-chloro-4-phenoxyphenyl)-[4-[[(3R,6R)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 134283326
[4-[(4-aminocyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-chloro-4-phenoxyphenyl)methanone
CID 170669786
4-amino-3-[2-chloro-4-(4-fluorophenoxy)benzoyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
CID 155366973
(2-chloro-4-phenoxyphenyl)-[4-[[(3R,4R)-3-fluoropiperidin-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 156705689

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzoxazol-7-yloxy)-2-chlorophenyl]-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone?
The IUPAC name of [4-(1,3-benzoxazol-7-yloxy)-2-chlorophenyl]-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone (CID 164580572) is [4-(1,3-benzoxazol-7-yloxy)-2-chlorophenyl]-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone.
What is the SMILES notation for [4-(1,3-benzoxazol-7-yloxy)-2-chlorophenyl]-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone?
The canonical SMILES for [4-(1,3-benzoxazol-7-yloxy)-2-chlorophenyl]-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone is O=C(c1ccc(Oc2cccc3ncoc23)cc1Cl)c1c[nH]c2ncnc(Cl)c12.
What is the InChIKey of [4-(1,3-benzoxazol-7-yloxy)-2-chlorophenyl]-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone?
The InChIKey is GMMYXAPBBIOXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10Cl2N4O3/c21-13-6-10(29-15-3-1-2-14-18(15)28-9-26-14)4-5-11(13)17(27)12-7-23-20-16(12)19(22)24-8-25-20/h1-9H,(H,23,24,25).
What are the key properties of [4-(1,3-benzoxazol-7-yloxy)-2-chlorophenyl]-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone?
[4-(1,3-benzoxazol-7-yloxy)-2-chlorophenyl]-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone has a molecular weight of 425.23 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzoxazol-7-yloxy)-2-chlorophenyl]-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone is sourced from PubChem (CID 164580572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).