4-chloro-7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine;7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine

C52H50ClN7O6 — CID 159594378

IUPAC4-chloro-7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine;7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESClc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCC2(CC1)OCCO2.Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCC2(CC1)OCCO2
InChIInChI=1S/C26H24ClN3O3.C26H26N4O3/c2*27-24-23-22(18-6-8-21(9-7-18)33-20-4-2-1-3-5-20)16-30(25(23)29-17-28-24)19-10-12-26(13-11-19)31-14-15-32-26/h1-9,16-17,19H,10-15H2;1-9,16-17,19H,10-15H2,(H2,27,28,29)
InChIKeyMKQKWQKOQKXVPJ-UHFFFAOYSA-N
MW904.47 g/mol
LogP11.73
Rot. Bonds8

About 4-chloro-7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine;7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine

4-chloro-7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine;7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 159594378) has the molecular formula C52H50ClN7O6 and a molecular weight of 904.47 g/mol. Its IUPAC name is 4-chloro-7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine;7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name4-chloro-7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine;7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID159594378
Molecular FormulaC52H50ClN7O6
Molecular Weight904.47 g/mol
Exact Mass903.35
IUPAC Name4-chloro-7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine;7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESClc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCC2(CC1)OCCO2.Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCC2(CC1)OCCO2
InChIInChI=1S/C26H24ClN3O3.C26H26N4O3/c2*27-24-23-22(18-6-8-21(9-7-18)33-20-4-2-1-3-5-20)16-30(25(23)29-17-28-24)19-10-12-26(13-11-19)31-14-15-32-26/h1-9,16-17,19H,10-15H2;1-9,16-17,19H,10-15H2,(H2,27,28,29)
InChIKeyMKQKWQKOQKXVPJ-UHFFFAOYSA-N
XLogP11.73
TPSA142.82 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500904.47
LogP ≤ 511.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 4-chloro-7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine;7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

5-(4-Phenoxyphenyl)-7-(Tetrahydro-2h-Pyran-4-Yl)-7h-Pyrrolo[2,3-D]pyrimidin-4-Amine
CID 22736361
5-(4-Phenoxy-phenyl)-7-(4-piperidin-1-yl-cyclohexyl)-7H-pyrrolo[2,3-d]pyrimidin-4-ylamine
CID 9804627
6-Chloro-7-cyclopentyl-5-(4-phenoxy-phenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-ylamine
CID 12968172
7-(1,3-Benzodioxol-5-ylmethyl)-5-benzyl-4-chloropyrrolo[2,3-d]pyrimidin-2-amine
CID 134138578
trans-4-{4-chloro-7-[4-(4-methylpiperazino)cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl}-2-fluorophenyl phenyl ether
CID 21302936
7-[4-[(3S)-3-fluoropyrrolidin-1-yl]cyclohexyl]-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 67035382
7-[4-(3-Fluoropyrrolidin-1-yl)cyclohexyl]-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 67980390
7-[4-[(3R)-3-fluoropyrrolidin-1-yl]cyclohexyl]-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 67980812
5-[4-[2-[[4-[2-[4-(4-Amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-3,3,3-trifluoropropyl]phenyl]methylperoxymethyl]phenoxy]phenyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine
CID 88055686
5-(4-Phenoxyphenyl)-7-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 9825150
Cis-5-(4-phenoxyphenyl)-7-(4-piperidinocyclohex-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-ylamine hydrochloride
CID 10229002
4-Chloro-7-cyclopentyl-5-[4-(2-methoxyphenoxy)phenyl]pyrrolo[2,3-d]pyrimidine
CID 19597389

Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine;7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 4-chloro-7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine;7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine (CID 159594378) is 4-chloro-7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine;7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 4-chloro-7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine;7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 4-chloro-7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine;7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine is Clc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCC2(CC1)OCCO2.Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCC2(CC1)OCCO2.
What is the InChIKey of 4-chloro-7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine;7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is MKQKWQKOQKXVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O3.C26H26N4O3/c2*27-24-23-22(18-6-8-21(9-7-18)33-20-4-2-1-3-5-20)16-30(25(23)29-17-28-24)19-10-12-26(13-11-19)31-14-15-32-26/h1-9,16-17,19H,10-15H2;1-9,16-17,19H,10-15H2,(H2,27,28,29).
What are the key properties of 4-chloro-7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine;7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine?
4-chloro-7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine;7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 904.47 g/mol, XLogP of 11.73, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine;7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 159594378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).