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

C29H35N5O4S — CID 53234653

IUPAC7-[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
SMILESNc1ncnc2c1c(-c1ccc3c(c1)OC(C1CCCO1)CC3)cn2C1CC(CN2C[C@H]3C[C@H]2CS3(=O)=O)C1
InChIInChI=1S/C29H35N5O4S/c30-28-27-23(19-4-3-18-5-6-25(38-26(18)10-19)24-2-1-7-37-24)14-34(29(27)32-16-31-28)20-8-17(9-20)12-33-13-22-11-21(33)15-39(22,35)36/h3-4,10,14,16-17,20-22,24-25H,1-2,5-9,11-13,15H2,(H2,30,31,32)/t17?,20?,21-,22+,24?,25?/m0/s1
InChIKeyNYNQNXWPKDGUHX-WJVDORCOSA-N
MW549.70 g/mol
LogP3.38
Rot. Bonds5

About 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

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 (PubChem CID 53234653) has the molecular formula C29H35N5O4S and a molecular weight of 549.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[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
PubChem CID53234653
Molecular FormulaC29H35N5O4S
Molecular Weight549.70 g/mol
Exact Mass549.24
IUPAC Name7-[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
SMILESNc1ncnc2c1c(-c1ccc3c(c1)OC(C1CCCO1)CC3)cn2C1CC(CN2C[C@H]3C[C@H]2CS3(=O)=O)C1
InChIInChI=1S/C29H35N5O4S/c30-28-27-23(19-4-3-18-5-6-25(38-26(18)10-19)24-2-1-7-37-24)14-34(29(27)32-16-31-28)20-8-17(9-20)12-33-13-22-11-21(33)15-39(22,35)36/h3-4,10,14,16-17,20-22,24-25H,1-2,5-9,11-13,15H2,(H2,30,31,32)/t17?,20?,21-,22+,24?,25?/m0/s1
InChIKeyNYNQNXWPKDGUHX-WJVDORCOSA-N
XLogP3.38
TPSA112.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.70
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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
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-[3-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]cyclobutyl]-5-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 67980322
methyl (2R)-1-[[3-[4-amino-5-[3-(oxan-2-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]pyrrolidine-2-carboxylate
CID 67980636
7-[3-[(3-fluoropyrrolidin-1-yl)methyl]cyclobutyl]-5-[3-(oxan-2-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 67035206
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-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]cyclobutyl]-5-[2-fluoro-3-(oxolan-2-ylamino)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 123492764
(2S)-1-[[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]pyrrolidine-2-carboxamide
CID 67237500
(2R)-1-[[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]pyrrolidine-2-carboxamide
CID 67238558
1-[[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]pyrrolidine-2-carboxamide
CID 67237502
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1ncnc2c1c(-c1ccc3c(c1)OC(C1CCCO1)CC3)cn2C1CC(CN2C[C@H]3C[C@H]2CS3(=O)=O)C1.
What is the InChIKey of 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?
The InChIKey is NYNQNXWPKDGUHX-WJVDORCOSA-N. The full InChI is InChI=1S/C29H35N5O4S/c30-28-27-23(19-4-3-18-5-6-25(38-26(18)10-19)24-2-1-7-37-24)14-34(29(27)32-16-31-28)20-8-17(9-20)12-33-13-22-11-21(33)15-39(22,35)36/h3-4,10,14,16-17,20-22,24-25H,1-2,5-9,11-13,15H2,(H2,30,31,32)/t17?,20?,21-,22+,24?,25?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 549.70 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 53234653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).