7-[1-(1,1-dioxothietan-3-yl)azetidin-3-yl]-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine

C25H29N5O4S — CID 67980399

IUPAC7-[1-(1,1-dioxothietan-3-yl)azetidin-3-yl]-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1cccc(OCC34CCC(CC3)O4)c1)cn2C1CN(C2CS(=O)(=O)C2)C1
InChIInChI=1S/C25H29N5O4S/c26-23-22-21(16-2-1-3-20(8-16)33-14-25-6-4-19(34-25)5-7-25)11-30(24(22)28-15-27-23)17-9-29(10-17)18-12-35(31,32)13-18/h1-3,8,11,15,17-19H,4-7,9-10,12-14H2,(H2,26,27,28)
InChIKeyVMLNVGBWXQUZFW-UHFFFAOYSA-N
MW495.61 g/mol
LogP2.42
Rot. Bonds6

About 7-[1-(1,1-dioxothietan-3-yl)azetidin-3-yl]-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine

7-[1-(1,1-dioxothietan-3-yl)azetidin-3-yl]-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 67980399) has the molecular formula C25H29N5O4S and a molecular weight of 495.61 g/mol. Its IUPAC name is 7-[1-(1,1-dioxothietan-3-yl)azetidin-3-yl]-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-[1-(1,1-dioxothietan-3-yl)azetidin-3-yl]-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID67980399
Molecular FormulaC25H29N5O4S
Molecular Weight495.61 g/mol
Exact Mass495.19
IUPAC Name7-[1-(1,1-dioxothietan-3-yl)azetidin-3-yl]-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1cccc(OCC34CCC(CC3)O4)c1)cn2C1CN(C2CS(=O)(=O)C2)C1
InChIInChI=1S/C25H29N5O4S/c26-23-22-21(16-2-1-3-20(8-16)33-14-25-6-4-19(34-25)5-7-25)11-30(24(22)28-15-27-23)17-9-29(10-17)18-12-35(31,32)13-18/h1-3,8,11,15,17-19H,4-7,9-10,12-14H2,(H2,26,27,28)
InChIKeyVMLNVGBWXQUZFW-UHFFFAOYSA-N
XLogP2.42
TPSA112.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.61
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 7-[1-(1,1-dioxothietan-3-yl)azetidin-3-yl]-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

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
7-(4-methylidenecyclohexyl)-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 67035576
N-[4-[4-amino-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]cyclopropanecarboxamide
CID 67980805
1-[[3-[4-amino-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-hydroxycyclobutyl]methyl]azetidin-3-ol
CID 67036050
tert-butyl N-[4-[4-amino-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]carbamate
CID 67034882
1-[[3-[4-amino-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-2-methylpyrrolidine-2-carboxamide
CID 67980377
7-[4-(dimethylamino)cyclohexyl]-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 10366034
5-[3-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]-7-[3-[(3-fluoroazetidin-1-yl)methyl]cyclobutyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 67035307
7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[[(2R)-5,5-dimethyloxolan-2-yl]methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 67035992
1-[4-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-3-benzylurea
CID 10098965
1-[4-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone
CID 59757863
2-[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]acetic acid
CID 18792906

Frequently Asked Questions

What is the IUPAC name of 7-[1-(1,1-dioxothietan-3-yl)azetidin-3-yl]-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-[1-(1,1-dioxothietan-3-yl)azetidin-3-yl]-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 67980399) is 7-[1-(1,1-dioxothietan-3-yl)azetidin-3-yl]-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-[1-(1,1-dioxothietan-3-yl)azetidin-3-yl]-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-[1-(1,1-dioxothietan-3-yl)azetidin-3-yl]-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine is Nc1ncnc2c1c(-c1cccc(OCC34CCC(CC3)O4)c1)cn2C1CN(C2CS(=O)(=O)C2)C1.
What is the InChIKey of 7-[1-(1,1-dioxothietan-3-yl)azetidin-3-yl]-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is VMLNVGBWXQUZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4S/c26-23-22-21(16-2-1-3-20(8-16)33-14-25-6-4-19(34-25)5-7-25)11-30(24(22)28-15-27-23)17-9-29(10-17)18-12-35(31,32)13-18/h1-3,8,11,15,17-19H,4-7,9-10,12-14H2,(H2,26,27,28).
What are the key properties of 7-[1-(1,1-dioxothietan-3-yl)azetidin-3-yl]-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?
7-[1-(1,1-dioxothietan-3-yl)azetidin-3-yl]-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 495.61 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-(1,1-dioxothietan-3-yl)azetidin-3-yl]-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 67980399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).