N-[4-[8-(2-oxo-2-thiomorpholin-4-ylethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]cyclopropanecarboxamide

C22H29N7O2S — CID 138572788

IUPACN-[4-[8-(2-oxo-2-thiomorpholin-4-ylethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]cyclopropanecarboxamide
SMILESO=C(Nc1nc(N2CC3CCC(C2)N3CC(=O)N2CCSCC2)c2cc[nH]c2n1)C1CC1
InChIInChI=1S/C22H29N7O2S/c30-18(27-7-9-32-10-8-27)13-29-15-3-4-16(29)12-28(11-15)20-17-5-6-23-19(17)24-22(25-20)26-21(31)14-1-2-14/h5-6,14-16H,1-4,7-13H2,(H2,23,24,25,26,31)
InChIKeyFFXFVEANAOSYQU-UHFFFAOYSA-N
MW455.59 g/mol
LogP1.53
Rot. Bonds5

About N-[4-[8-(2-oxo-2-thiomorpholin-4-ylethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]cyclopropanecarboxamide

N-[4-[8-(2-oxo-2-thiomorpholin-4-ylethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]cyclopropanecarboxamide (PubChem CID 138572788) has the molecular formula C22H29N7O2S and a molecular weight of 455.59 g/mol. Its IUPAC name is N-[4-[8-(2-oxo-2-thiomorpholin-4-ylethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[8-(2-oxo-2-thiomorpholin-4-ylethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]cyclopropanecarboxamide
PubChem CID138572788
Molecular FormulaC22H29N7O2S
Molecular Weight455.59 g/mol
Exact Mass455.21
IUPAC NameN-[4-[8-(2-oxo-2-thiomorpholin-4-ylethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]cyclopropanecarboxamide
SMILESO=C(Nc1nc(N2CC3CCC(C2)N3CC(=O)N2CCSCC2)c2cc[nH]c2n1)C1CC1
InChIInChI=1S/C22H29N7O2S/c30-18(27-7-9-32-10-8-27)13-29-15-3-4-16(29)12-28(11-15)20-17-5-6-23-19(17)24-22(25-20)26-21(31)14-1-2-14/h5-6,14-16H,1-4,7-13H2,(H2,23,24,25,26,31)
InChIKeyFFXFVEANAOSYQU-UHFFFAOYSA-N
XLogP1.53
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.59
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[4-[8-(2-oxo-2-thiomorpholin-4-ylethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]cyclopropanecarboxamide with MolForge

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Related Compounds

N-[4-[(3S)-3-[ethylsulfonyl(methyl)amino]pyrrolidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138560810
N-[4-[(3R)-3-[ethylsulfonyl(methyl)amino]pyrrolidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 142752270
azepan-1-yl-[(3R)-1-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanone
CID 96567439
(3S)-N-(cyclopropylmethyl)-1-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxamide
CID 96566817
[(3R)-1-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl] carbamate
CID 150611057
[4-[2-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl] 2,2-dimethylpropanoate
CID 174924772
N-[4-[(3R)-1-(2-cyanoacetyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138561019
N-[4-[4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138560723
N-[4-[4-[[1-(3,3,3-trifluoropropanoyl)azetidin-3-yl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138560779
N-[4-[1-(2-cyanoacetyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138560717
4-[4-[(6-cyano-3-pyridinyl)-sulfinoamino]phenyl]-2-(cyclopropanecarbonylamino)-7H-pyrrolo[2,3-d]pyrimidine
CID 175345311
N-[4-(8-butanethioyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 161158312

Frequently Asked Questions

What is the IUPAC name of N-[4-[8-(2-oxo-2-thiomorpholin-4-ylethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[8-(2-oxo-2-thiomorpholin-4-ylethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]cyclopropanecarboxamide (CID 138572788) is N-[4-[8-(2-oxo-2-thiomorpholin-4-ylethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[8-(2-oxo-2-thiomorpholin-4-ylethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[8-(2-oxo-2-thiomorpholin-4-ylethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]cyclopropanecarboxamide is O=C(Nc1nc(N2CC3CCC(C2)N3CC(=O)N2CCSCC2)c2cc[nH]c2n1)C1CC1.
What is the InChIKey of N-[4-[8-(2-oxo-2-thiomorpholin-4-ylethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]cyclopropanecarboxamide?
The InChIKey is FFXFVEANAOSYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O2S/c30-18(27-7-9-32-10-8-27)13-29-15-3-4-16(29)12-28(11-15)20-17-5-6-23-19(17)24-22(25-20)26-21(31)14-1-2-14/h5-6,14-16H,1-4,7-13H2,(H2,23,24,25,26,31).
What are the key properties of N-[4-[8-(2-oxo-2-thiomorpholin-4-ylethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]cyclopropanecarboxamide?
N-[4-[8-(2-oxo-2-thiomorpholin-4-ylethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]cyclopropanecarboxamide has a molecular weight of 455.59 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[8-(2-oxo-2-thiomorpholin-4-ylethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 138572788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).