1-[2-chloro-4-[[6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-3-cyclopropylpropan-2-one

C31H26ClN3O3 — CID 58272937

IUPAC1-[2-chloro-4-[[6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-3-cyclopropylpropan-2-one
SMILESO=C(Cc1ccc(Oc2ncnc3[nH]c(-c4ccc(OCc5ccccc5)cc4)cc23)cc1Cl)CC1CC1
InChIInChI=1S/C31H26ClN3O3/c32-28-16-26(13-10-23(28)15-24(36)14-20-6-7-20)38-31-27-17-29(35-30(27)33-19-34-31)22-8-11-25(12-9-22)37-18-21-4-2-1-3-5-21/h1-5,8-13,16-17,19-20H,6-7,14-15,18H2,(H,33,34,35)
InChIKeyHWJGJBLOZVFSOR-UHFFFAOYSA-N
MW524.02 g/mol
LogP7.56
Rot. Bonds10

About 1-[2-chloro-4-[[6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-3-cyclopropylpropan-2-one

1-[2-chloro-4-[[6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-3-cyclopropylpropan-2-one (PubChem CID 58272937) has the molecular formula C31H26ClN3O3 and a molecular weight of 524.02 g/mol. Its IUPAC name is 1-[2-chloro-4-[[6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-3-cyclopropylpropan-2-one.

Molecular Properties

Compound Name1-[2-chloro-4-[[6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-3-cyclopropylpropan-2-one
PubChem CID58272937
Molecular FormulaC31H26ClN3O3
Molecular Weight524.02 g/mol
Exact Mass523.17
IUPAC Name1-[2-chloro-4-[[6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-3-cyclopropylpropan-2-one
SMILESO=C(Cc1ccc(Oc2ncnc3[nH]c(-c4ccc(OCc5ccccc5)cc4)cc23)cc1Cl)CC1CC1
InChIInChI=1S/C31H26ClN3O3/c32-28-16-26(13-10-23(28)15-24(36)14-20-6-7-20)38-31-27-17-29(35-30(27)33-19-34-31)22-8-11-25(12-9-22)37-18-21-4-2-1-3-5-21/h1-5,8-13,16-17,19-20H,6-7,14-15,18H2,(H,33,34,35)
InChIKeyHWJGJBLOZVFSOR-UHFFFAOYSA-N
XLogP7.56
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.02
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[[6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-3-cyclopropylpropan-2-one?
The IUPAC name of 1-[2-chloro-4-[[6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-3-cyclopropylpropan-2-one (CID 58272937) is 1-[2-chloro-4-[[6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-3-cyclopropylpropan-2-one.
What is the SMILES notation for 1-[2-chloro-4-[[6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-3-cyclopropylpropan-2-one?
The canonical SMILES for 1-[2-chloro-4-[[6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-3-cyclopropylpropan-2-one is O=C(Cc1ccc(Oc2ncnc3[nH]c(-c4ccc(OCc5ccccc5)cc4)cc23)cc1Cl)CC1CC1.
What is the InChIKey of 1-[2-chloro-4-[[6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-3-cyclopropylpropan-2-one?
The InChIKey is HWJGJBLOZVFSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClN3O3/c32-28-16-26(13-10-23(28)15-24(36)14-20-6-7-20)38-31-27-17-29(35-30(27)33-19-34-31)22-8-11-25(12-9-22)37-18-21-4-2-1-3-5-21/h1-5,8-13,16-17,19-20H,6-7,14-15,18H2,(H,33,34,35).
What are the key properties of 1-[2-chloro-4-[[6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-3-cyclopropylpropan-2-one?
1-[2-chloro-4-[[6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-3-cyclopropylpropan-2-one has a molecular weight of 524.02 g/mol, XLogP of 7.56, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[[6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-3-cyclopropylpropan-2-one is sourced from PubChem (CID 58272937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).