7-[(2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-[[5-[(5S)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide

C28H34N8O2 — CID 67355300

IUPAC7-[(2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-[[5-[(5S)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILESCN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4CC5CC[C@@H](C4)N5)cn3)nc2n1[C@H]1C[C@@H]2CCC1C2
InChIInChI=1S/C28H34N8O2/c1-34(2)27(38)23-11-19-13-30-28(33-25(19)36(23)22-10-16-3-4-17(22)9-16)32-24-8-5-18(12-29-24)26(37)35-14-20-6-7-21(15-35)31-20/h5,8,11-13,16-17,20-22,31H,3-4,6-7,9-10,14-15H2,1-2H3,(H,29,30,32,33)/t16-,17?,20+,21?,22+/m1/s1
InChIKeyBPNSZQIMYKUVMU-CMXYPTAGSA-N
MW514.63 g/mol
LogP3.21
Rot. Bonds5

About 7-[(2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-[[5-[(5S)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide

7-[(2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-[[5-[(5S)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide (PubChem CID 67355300) has the molecular formula C28H34N8O2 and a molecular weight of 514.63 g/mol. Its IUPAC name is 7-[(2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-[[5-[(5S)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-[(2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-[[5-[(5S)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
PubChem CID67355300
Molecular FormulaC28H34N8O2
Molecular Weight514.63 g/mol
Exact Mass514.28
IUPAC Name7-[(2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-[[5-[(5S)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILESCN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4CC5CC[C@@H](C4)N5)cn3)nc2n1[C@H]1C[C@@H]2CCC1C2
InChIInChI=1S/C28H34N8O2/c1-34(2)27(38)23-11-19-13-30-28(33-25(19)36(23)22-10-16-3-4-17(22)9-16)32-24-8-5-18(12-29-24)26(37)35-14-20-6-7-21(15-35)31-20/h5,8,11-13,16-17,20-22,31H,3-4,6-7,9-10,14-15H2,1-2H3,(H,29,30,32,33)/t16-,17?,20+,21?,22+/m1/s1
InChIKeyBPNSZQIMYKUVMU-CMXYPTAGSA-N
XLogP3.21
TPSA108.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.63
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-[(2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-[[5-[(5S)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide with MolForge

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Related Compounds

3-[6-[[7-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 150149781
7-cyclopentyl-2-[[5-(3,9-diazabicyclo[3.3.1]nonane-3-carbonyl)-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;methane
CID 157389733
tert-butyl 3-[6-[[7-(1-tert-butylpiperidin-4-yl)-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;7-(1-tert-butylpiperidin-4-yl)-2-[[5-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 159772504
7-cycloheptyl-N,N-dimethyl-2-[[5-(7-oxo-2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 163909708
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
tert-butyl 5-[6-[[7-cycloheptyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 67354533
7-(1-tert-butylpiperidin-4-yl)-2-[[5-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-2-pyridinyl]amino]-N,N-dimethyl-1,4-dihydropyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 118205683
7-cycloheptyl-2-[[5-[2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 123229471
7-cyclopentyl-2-[[5-[4-(dimethylamino)piperidine-1-carbonyl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine
CID 175224025
7-cyclopentyl-N,N-dimethyl-2-[[5-(3-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 44818402
7-cyclopentyl-2-[[5-[4-(4-ethynylbenzoyl)piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 171527817
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

Frequently Asked Questions

What is the IUPAC name of 7-[(2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-[[5-[(5S)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 7-[(2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-[[5-[(5S)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide (CID 67355300) is 7-[(2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-[[5-[(5S)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-[(2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-[[5-[(5S)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 7-[(2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-[[5-[(5S)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide is CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4CC5CC[C@@H](C4)N5)cn3)nc2n1[C@H]1C[C@@H]2CCC1C2.
What is the InChIKey of 7-[(2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-[[5-[(5S)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is BPNSZQIMYKUVMU-CMXYPTAGSA-N. The full InChI is InChI=1S/C28H34N8O2/c1-34(2)27(38)23-11-19-13-30-28(33-25(19)36(23)22-10-16-3-4-17(22)9-16)32-24-8-5-18(12-29-24)26(37)35-14-20-6-7-21(15-35)31-20/h5,8,11-13,16-17,20-22,31H,3-4,6-7,9-10,14-15H2,1-2H3,(H,29,30,32,33)/t16-,17?,20+,21?,22+/m1/s1.
What are the key properties of 7-[(2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-[[5-[(5S)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?
7-[(2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-[[5-[(5S)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 514.63 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-[[5-[(5S)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 67355300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).