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

C30H31ClN4O3 — CID 58272276

IUPAC1-[2-chloro-4-[[6-[4-(piperidin-4-ylmethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-3-cyclopropylpropan-2-one
SMILESO=C(Cc1ccc(Oc2ncnc3[nH]c(-c4ccc(OCC5CCNCC5)cc4)cc23)cc1Cl)CC1CC1
InChIInChI=1S/C30H31ClN4O3/c31-27-15-25(8-5-22(27)14-23(36)13-19-1-2-19)38-30-26-16-28(35-29(26)33-18-34-30)21-3-6-24(7-4-21)37-17-20-9-11-32-12-10-20/h3-8,15-16,18-20,32H,1-2,9-14,17H2,(H,33,34,35)
InChIKeyZOPOGJNTGXKOAR-UHFFFAOYSA-N
MW531.06 g/mol
LogP6.36
Rot. Bonds10

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

1-[2-chloro-4-[[6-[4-(piperidin-4-ylmethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-3-cyclopropylpropan-2-one (PubChem CID 58272276) has the molecular formula C30H31ClN4O3 and a molecular weight of 531.06 g/mol. Its IUPAC name is 1-[2-chloro-4-[[6-[4-(piperidin-4-ylmethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-3-cyclopropylpropan-2-one.

Molecular Properties

Compound Name1-[2-chloro-4-[[6-[4-(piperidin-4-ylmethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-3-cyclopropylpropan-2-one
PubChem CID58272276
Molecular FormulaC30H31ClN4O3
Molecular Weight531.06 g/mol
Exact Mass530.21
IUPAC Name1-[2-chloro-4-[[6-[4-(piperidin-4-ylmethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-3-cyclopropylpropan-2-one
SMILESO=C(Cc1ccc(Oc2ncnc3[nH]c(-c4ccc(OCC5CCNCC5)cc4)cc23)cc1Cl)CC1CC1
InChIInChI=1S/C30H31ClN4O3/c31-27-15-25(8-5-22(27)14-23(36)13-19-1-2-19)38-30-26-16-28(35-29(26)33-18-34-30)21-3-6-24(7-4-21)37-17-20-9-11-32-12-10-20/h3-8,15-16,18-20,32H,1-2,9-14,17H2,(H,33,34,35)
InChIKeyZOPOGJNTGXKOAR-UHFFFAOYSA-N
XLogP6.36
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.06
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-chloro-4-[[6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-3-cyclopropylpropan-2-one
CID 58272937
1-cyclopropyl-3-[2-fluoro-4-[(6-pyridin-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]propan-2-one
CID 58272433
1-[2-chloro-4-[6-[4-[2-(diethylamino)ethoxy]phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-3-cyclopropylpropan-2-one
CID 58272349
N-[4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-6-yl]formamide
CID 58272638
4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-N-ethyl-7-methylquinoline-6-carboxamide
CID 58272742
1-[5-[[6-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]indol-1-yl]butan-1-one
CID 58272304
1-(4-chloro-2-fluorophenyl)-3-piperidin-4-ylpropan-2-one
CID 114863265
4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-N-(2-ethoxyethyl)-7-methylquinoline-6-carboxamide
CID 58272184
4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-7-(hydroxymethyl)quinoline-6-carboxamide;4-chloro-7-(hydroxymethyl)quinoline-6-carboxamide;1-(2-chloro-4-hydroxyphenyl)-3-cyclopropylpropan-2-one;methane;hydroiodide
CID 161228347
1-(4-fluorophenyl)-3-[4-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]urea;4-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]aniline
CID 159683979
4-[[4-(piperidin-4-ylmethoxy)benzoyl]amino]cyclohexane-1-carboxylic acid
CID 67802753
4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-N-(1,3-dihydroxypropan-2-yl)-7-methylquinoline-6-carboxamide
CID 58272388

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[[6-[4-(piperidin-4-ylmethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-3-cyclopropylpropan-2-one?
The IUPAC name of 1-[2-chloro-4-[[6-[4-(piperidin-4-ylmethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-3-cyclopropylpropan-2-one (CID 58272276) is 1-[2-chloro-4-[[6-[4-(piperidin-4-ylmethoxy)phenyl]-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-(piperidin-4-ylmethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-3-cyclopropylpropan-2-one?
The canonical SMILES for 1-[2-chloro-4-[[6-[4-(piperidin-4-ylmethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-3-cyclopropylpropan-2-one is O=C(Cc1ccc(Oc2ncnc3[nH]c(-c4ccc(OCC5CCNCC5)cc4)cc23)cc1Cl)CC1CC1.
What is the InChIKey of 1-[2-chloro-4-[[6-[4-(piperidin-4-ylmethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-3-cyclopropylpropan-2-one?
The InChIKey is ZOPOGJNTGXKOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN4O3/c31-27-15-25(8-5-22(27)14-23(36)13-19-1-2-19)38-30-26-16-28(35-29(26)33-18-34-30)21-3-6-24(7-4-21)37-17-20-9-11-32-12-10-20/h3-8,15-16,18-20,32H,1-2,9-14,17H2,(H,33,34,35).
What are the key properties of 1-[2-chloro-4-[[6-[4-(piperidin-4-ylmethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-3-cyclopropylpropan-2-one?
1-[2-chloro-4-[[6-[4-(piperidin-4-ylmethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-3-cyclopropylpropan-2-one has a molecular weight of 531.06 g/mol, XLogP of 6.36, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[[6-[4-(piperidin-4-ylmethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-3-cyclopropylpropan-2-one is sourced from PubChem (CID 58272276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).