3-[4-amino-5-[(2S)-2-[(2S)-oxolan-2-yl]-3,4-dihydro-2H-chromen-7-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-(hydroxymethyl)cyclobutan-1-ol

C24H28N4O4 — CID 70976007

IUPAC3-[4-amino-5-[(2S)-2-[(2S)-oxolan-2-yl]-3,4-dihydro-2H-chromen-7-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-(hydroxymethyl)cyclobutan-1-ol
SMILESNc1ncnc2c1c(-c1ccc3c(c1)O[C@H]([C@@H]1CCCO1)CC3)cn2C1CC(O)(CO)C1
InChIInChI=1S/C24H28N4O4/c25-22-21-17(11-28(23(21)27-13-26-22)16-9-24(30,10-16)12-29)15-4-3-14-5-6-19(32-20(14)8-15)18-2-1-7-31-18/h3-4,8,11,13,16,18-19,29-30H,1-2,5-7,9-10,12H2,(H2,25,26,27)/t16?,18-,19-,24?/m0/s1
InChIKeyKPHRZBVFRSGGIE-WDUIBPRVSA-N
MW436.51 g/mol
LogP2.61
Rot. Bonds4

About 3-[4-amino-5-[(2S)-2-[(2S)-oxolan-2-yl]-3,4-dihydro-2H-chromen-7-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-(hydroxymethyl)cyclobutan-1-ol

3-[4-amino-5-[(2S)-2-[(2S)-oxolan-2-yl]-3,4-dihydro-2H-chromen-7-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-(hydroxymethyl)cyclobutan-1-ol (PubChem CID 70976007) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is 3-[4-amino-5-[(2S)-2-[(2S)-oxolan-2-yl]-3,4-dihydro-2H-chromen-7-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-(hydroxymethyl)cyclobutan-1-ol.

Molecular Properties

Compound Name3-[4-amino-5-[(2S)-2-[(2S)-oxolan-2-yl]-3,4-dihydro-2H-chromen-7-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-(hydroxymethyl)cyclobutan-1-ol
PubChem CID70976007
Molecular FormulaC24H28N4O4
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC Name3-[4-amino-5-[(2S)-2-[(2S)-oxolan-2-yl]-3,4-dihydro-2H-chromen-7-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-(hydroxymethyl)cyclobutan-1-ol
SMILESNc1ncnc2c1c(-c1ccc3c(c1)O[C@H]([C@@H]1CCCO1)CC3)cn2C1CC(O)(CO)C1
InChIInChI=1S/C24H28N4O4/c25-22-21-17(11-28(23(21)27-13-26-22)16-9-24(30,10-16)12-29)15-4-3-14-5-6-19(32-20(14)8-15)18-2-1-7-31-18/h3-4,8,11,13,16,18-19,29-30H,1-2,5-7,9-10,12H2,(H2,25,26,27)/t16?,18-,19-,24?/m0/s1
InChIKeyKPHRZBVFRSGGIE-WDUIBPRVSA-N
XLogP2.61
TPSA115.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[4-amino-5-[(2S)-2-[(2S)-oxolan-2-yl]-3,4-dihydro-2H-chromen-7-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-(hydroxymethyl)cyclobutan-1-ol with MolForge

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Related Compounds

7-[3-[[(1R,4S)-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl]methyl]cyclobutyl]-5-[2-(oxolan-2-yl)-3,4-dihydro-2H-chromen-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 53234653
5-(1,3-benzodioxol-5-yl)-7-[(3S)-1-(oxolan-2-ylmethyl)pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 155526960
7-cyclohexyl-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 54434264
5-(2-aminopyrimidin-5-yl)-7-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine
CID 162364990
4-[[3-[4-amino-5-(2-pyridin-2-yl-3,4-dihydro-2H-chromen-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-1-methylpiperazin-2-one
CID 53234499
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
7-(1-oxa-4-azaspiro[4.5]decan-7-yl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 54377547
[1-amino-4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]methanol
CID 22736412
5-(1,3-benzodioxol-5-yl)-7-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 155569461
2-[4-(4-amino-5-naphthalen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)piperidin-1-yl]ethanol
CID 121334799
5-(1,3-benzodioxol-5-yl)-7-[(3S,5R)-5-methyl-1-[[(2R)-oxiran-2-yl]methyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 155548146
7-[(3S)-1-[[(2S)-oxiran-2-yl]methyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 155558571

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-5-[(2S)-2-[(2S)-oxolan-2-yl]-3,4-dihydro-2H-chromen-7-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-(hydroxymethyl)cyclobutan-1-ol?
The IUPAC name of 3-[4-amino-5-[(2S)-2-[(2S)-oxolan-2-yl]-3,4-dihydro-2H-chromen-7-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-(hydroxymethyl)cyclobutan-1-ol (CID 70976007) is 3-[4-amino-5-[(2S)-2-[(2S)-oxolan-2-yl]-3,4-dihydro-2H-chromen-7-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-(hydroxymethyl)cyclobutan-1-ol.
What is the SMILES notation for 3-[4-amino-5-[(2S)-2-[(2S)-oxolan-2-yl]-3,4-dihydro-2H-chromen-7-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-(hydroxymethyl)cyclobutan-1-ol?
The canonical SMILES for 3-[4-amino-5-[(2S)-2-[(2S)-oxolan-2-yl]-3,4-dihydro-2H-chromen-7-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-(hydroxymethyl)cyclobutan-1-ol is Nc1ncnc2c1c(-c1ccc3c(c1)O[C@H]([C@@H]1CCCO1)CC3)cn2C1CC(O)(CO)C1.
What is the InChIKey of 3-[4-amino-5-[(2S)-2-[(2S)-oxolan-2-yl]-3,4-dihydro-2H-chromen-7-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-(hydroxymethyl)cyclobutan-1-ol?
The InChIKey is KPHRZBVFRSGGIE-WDUIBPRVSA-N. The full InChI is InChI=1S/C24H28N4O4/c25-22-21-17(11-28(23(21)27-13-26-22)16-9-24(30,10-16)12-29)15-4-3-14-5-6-19(32-20(14)8-15)18-2-1-7-31-18/h3-4,8,11,13,16,18-19,29-30H,1-2,5-7,9-10,12H2,(H2,25,26,27)/t16?,18-,19-,24?/m0/s1.
What are the key properties of 3-[4-amino-5-[(2S)-2-[(2S)-oxolan-2-yl]-3,4-dihydro-2H-chromen-7-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-(hydroxymethyl)cyclobutan-1-ol?
3-[4-amino-5-[(2S)-2-[(2S)-oxolan-2-yl]-3,4-dihydro-2H-chromen-7-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-(hydroxymethyl)cyclobutan-1-ol has a molecular weight of 436.51 g/mol, XLogP of 2.61, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-5-[(2S)-2-[(2S)-oxolan-2-yl]-3,4-dihydro-2H-chromen-7-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-(hydroxymethyl)cyclobutan-1-ol is sourced from PubChem (CID 70976007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).