3-[[2-(3-methylanilino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide

C21H26N6O — CID 70667638

IUPAC3-[[2-(3-methylanilino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1cccc(Nc2nc3c(c(NC4C5CCC(C5)C4C(N)=O)n2)CCN3)c1
InChIInChI=1S/C21H26N6O/c1-11-3-2-4-14(9-11)24-21-26-19-15(7-8-23-19)20(27-21)25-17-13-6-5-12(10-13)16(17)18(22)28/h2-4,9,12-13,16-17H,5-8,10H2,1H3,(H2,22,28)(H3,23,24,25,26,27)
InChIKeyBOXAOXXVENYXFK-UHFFFAOYSA-N
MW378.48 g/mol
LogP2.81
Rot. Bonds5

About 3-[[2-(3-methylanilino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide

3-[[2-(3-methylanilino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 70667638) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is 3-[[2-(3-methylanilino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name3-[[2-(3-methylanilino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID70667638
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC Name3-[[2-(3-methylanilino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1cccc(Nc2nc3c(c(NC4C5CCC(C5)C4C(N)=O)n2)CCN3)c1
InChIInChI=1S/C21H26N6O/c1-11-3-2-4-14(9-11)24-21-26-19-15(7-8-23-19)20(27-21)25-17-13-6-5-12(10-13)16(17)18(22)28/h2-4,9,12-13,16-17H,5-8,10H2,1H3,(H2,22,28)(H3,23,24,25,26,27)
InChIKeyBOXAOXXVENYXFK-UHFFFAOYSA-N
XLogP2.81
TPSA104.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-[[2-(3-methylanilino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide with MolForge

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Related Compounds

3-[[2-(3-methylanilino)-7H-purin-9-ium-6-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide
CID 123507368
3-[[2-(3-methylanilino)-7H-purin-9-ium-6-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 123416299
4-[[4-(piperidin-4-ylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
CID 70657955
4-[[4-(pentan-3-ylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
CID 71133535
4-(3-methylanilino)-2-[[(3S)-piperidin-3-yl]amino]pyrimidine-5-carboxamide
CID 56671791
3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3-methylanilino)-1,2,4-triazine-6-carboxamide
CID 72551286
4-anilino-2-(3-methylanilino)pyrimidine-5-carboxamide
CID 66576719
3-[[2-[3-(trifluoromethoxy)anilino]-7H-purin-6-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 23585432
2-[(2-aminocyclopentyl)amino]-4-(3-methylanilino)pyrimidine-5-carboxamide
CID 57472084
3-[[5-fluoro-2-[3-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 59381722
4-(3-methylanilino)-2-[[(3S)-4-methyliminooxan-3-yl]amino]pyrimidine-5-carboxamide
CID 143890464
4-[6-methyl-2-(3-methylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109326469

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-methylanilino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of 3-[[2-(3-methylanilino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide (CID 70667638) is 3-[[2-(3-methylanilino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for 3-[[2-(3-methylanilino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for 3-[[2-(3-methylanilino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide is Cc1cccc(Nc2nc3c(c(NC4C5CCC(C5)C4C(N)=O)n2)CCN3)c1.
What is the InChIKey of 3-[[2-(3-methylanilino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is BOXAOXXVENYXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O/c1-11-3-2-4-14(9-11)24-21-26-19-15(7-8-23-19)20(27-21)25-17-13-6-5-12(10-13)16(17)18(22)28/h2-4,9,12-13,16-17H,5-8,10H2,1H3,(H2,22,28)(H3,23,24,25,26,27).
What are the key properties of 3-[[2-(3-methylanilino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide?
3-[[2-(3-methylanilino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 378.48 g/mol, XLogP of 2.81, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-methylanilino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 70667638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).