N,N-dimethyl-7-(oxan-3-yl)-2-[[5-(2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-pyrrolidine]-1'-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide

C29H36N8O3 — CID 67377321

IUPACN,N-dimethyl-7-(oxan-3-yl)-2-[[5-(2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-pyrrolidine]-1'-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILESCN(C)C(=O)c1cc2cnc(Nc3ccc(N4CC5(CC4=O)CC4CCC(C5)N4)cn3)nc2n1C1CCCOC1
InChIInChI=1S/C29H36N8O3/c1-35(2)27(39)23-10-18-14-31-28(34-26(18)37(23)22-4-3-9-40-16-22)33-24-8-7-21(15-30-24)36-17-29(13-25(36)38)11-19-5-6-20(12-29)32-19/h7-8,10,14-15,19-20,22,32H,3-6,9,11-13,16-17H2,1-2H3,(H,30,31,33,34)
InChIKeyLHEWYMHUYHCYSK-UHFFFAOYSA-N
MW544.66 g/mol
LogP3.26
Rot. Bonds5

About N,N-dimethyl-7-(oxan-3-yl)-2-[[5-(2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-pyrrolidine]-1'-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide

N,N-dimethyl-7-(oxan-3-yl)-2-[[5-(2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-pyrrolidine]-1'-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide (PubChem CID 67377321) has the molecular formula C29H36N8O3 and a molecular weight of 544.66 g/mol. Its IUPAC name is N,N-dimethyl-7-(oxan-3-yl)-2-[[5-(2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-pyrrolidine]-1'-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-7-(oxan-3-yl)-2-[[5-(2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-pyrrolidine]-1'-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide
PubChem CID67377321
Molecular FormulaC29H36N8O3
Molecular Weight544.66 g/mol
Exact Mass544.29
IUPAC NameN,N-dimethyl-7-(oxan-3-yl)-2-[[5-(2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-pyrrolidine]-1'-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILESCN(C)C(=O)c1cc2cnc(Nc3ccc(N4CC5(CC4=O)CC4CCC(C5)N4)cn3)nc2n1C1CCCOC1
InChIInChI=1S/C29H36N8O3/c1-35(2)27(39)23-10-18-14-31-28(34-26(18)37(23)22-4-3-9-40-16-22)33-24-8-7-21(15-30-24)36-17-29(13-25(36)38)11-19-5-6-20(12-29)32-19/h7-8,10,14-15,19-20,22,32H,3-6,9,11-13,16-17H2,1-2H3,(H,30,31,33,34)
InChIKeyLHEWYMHUYHCYSK-UHFFFAOYSA-N
XLogP3.26
TPSA117.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.66
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N,N-dimethyl-7-(oxan-3-yl)-2-[[5-(2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-pyrrolidine]-1'-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide with MolForge

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Related Compounds

7-cyclopentyl-N,N-dimethyl-2-[[5-(2-oxospiro[1,3-oxazolidine-5,3'-8-azabicyclo[3.2.1]octane]-3-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 53379233
7-cyclohexyl-N,N-dimethyl-2-[[5-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 67356350
7-cyclopentyl-N,N-dimethyl-2-[[5-(4-methyl-7-oxo-1,4-diazepan-1-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 126538869
7-cyclopentyl-N,N-dimethyl-2-[[5-(3-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 44818402
7-cyclobutyl-N,N-dimethyl-2-[[5-[(1R,6S)-2-oxa-4,9-diazatricyclo[4.2.1.11,3]decan-4-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 67355423
tert-butyl 2-(6-amino-3-pyridinyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 2-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate;2-chloro-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 158727933
7-cyclopentyl-N,N-dimethyl-2-[[5-(2-oxo-1-oxa-3,9-diazaspiro[4.6]undecan-3-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 53377719
7-cyclopentyl-2-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 58315425
4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylic acid
CID 67496418
7-cyclopentyl-N,N-dimethyl-2-[[5-(1-oxo-2,9-diazaspiro[5.5]undecan-2-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 67355422
7-cyclohexyl-N,N-dimethyl-2-[[5-(1-oxo-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 67355554
2-[[5-(4-tert-butylpiperazin-1-yl)-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 146244200

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-7-(oxan-3-yl)-2-[[5-(2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-pyrrolidine]-1'-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N,N-dimethyl-7-(oxan-3-yl)-2-[[5-(2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-pyrrolidine]-1'-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide (CID 67377321) is N,N-dimethyl-7-(oxan-3-yl)-2-[[5-(2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-pyrrolidine]-1'-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N,N-dimethyl-7-(oxan-3-yl)-2-[[5-(2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-pyrrolidine]-1'-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N,N-dimethyl-7-(oxan-3-yl)-2-[[5-(2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-pyrrolidine]-1'-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide is CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CC5(CC4=O)CC4CCC(C5)N4)cn3)nc2n1C1CCCOC1.
What is the InChIKey of N,N-dimethyl-7-(oxan-3-yl)-2-[[5-(2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-pyrrolidine]-1'-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is LHEWYMHUYHCYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N8O3/c1-35(2)27(39)23-10-18-14-31-28(34-26(18)37(23)22-4-3-9-40-16-22)33-24-8-7-21(15-30-24)36-17-29(13-25(36)38)11-19-5-6-20(12-29)32-19/h7-8,10,14-15,19-20,22,32H,3-6,9,11-13,16-17H2,1-2H3,(H,30,31,33,34).
What are the key properties of N,N-dimethyl-7-(oxan-3-yl)-2-[[5-(2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-pyrrolidine]-1'-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide?
N,N-dimethyl-7-(oxan-3-yl)-2-[[5-(2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-pyrrolidine]-1'-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 544.66 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-7-(oxan-3-yl)-2-[[5-(2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-pyrrolidine]-1'-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 67377321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).