4-[[4-(pentan-3-ylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide

C18H24N6O — CID 71133535

IUPAC4-[[4-(pentan-3-ylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
SMILESCCC(CC)Nc1nc(Nc2ccc(C(N)=O)cc2)nc2c1CCN2
InChIInChI=1S/C18H24N6O/c1-3-12(4-2)21-17-14-9-10-20-16(14)23-18(24-17)22-13-7-5-11(6-8-13)15(19)25/h5-8,12H,3-4,9-10H2,1-2H3,(H2,19,25)(H3,20,21,22,23,24)
InChIKeyTXIGHACGIGBEBX-UHFFFAOYSA-N
MW340.43 g/mol
LogP2.89
Rot. Bonds7

About 4-[[4-(pentan-3-ylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide

4-[[4-(pentan-3-ylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide (PubChem CID 71133535) has the molecular formula C18H24N6O and a molecular weight of 340.43 g/mol. Its IUPAC name is 4-[[4-(pentan-3-ylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name4-[[4-(pentan-3-ylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
PubChem CID71133535
Molecular FormulaC18H24N6O
Molecular Weight340.43 g/mol
Exact Mass340.20
IUPAC Name4-[[4-(pentan-3-ylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
SMILESCCC(CC)Nc1nc(Nc2ccc(C(N)=O)cc2)nc2c1CCN2
InChIInChI=1S/C18H24N6O/c1-3-12(4-2)21-17-14-9-10-20-16(14)23-18(24-17)22-13-7-5-11(6-8-13)15(19)25/h5-8,12H,3-4,9-10H2,1-2H3,(H2,19,25)(H3,20,21,22,23,24)
InChIKeyTXIGHACGIGBEBX-UHFFFAOYSA-N
XLogP2.89
TPSA104.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-[[4-(pentan-3-ylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide with MolForge

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Related Compounds

4-[[4-(piperidin-4-ylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
CID 70657955
4-[[4-(5-methylhexan-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
CID 142695247
N-methyl-N-propyl-4-[[4-(2,2,2-trifluoroethylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
CID 71133635
4-[[4-[[(2R)-butan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
CID 59648346
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
4-[[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;2,2,2-trifluoroacetic acid
CID 69322237
4-[[2-(4-carbamoylanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]benzamide
CID 2859302
4-(4,5-dihydro-1H-imidazol-2-ylamino)benzamide
CID 22245999
4-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)benzamide
CID 80554550
ethyl 4-[[4,6-di(pyrrolidin-3-yl)-1,3,5-triazin-2-yl]amino]benzoate
CID 171851265
4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 174917876
4-[1-(2-hydroxyphenyl)propylamino]benzamide
CID 43193016

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(pentan-3-ylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 4-[[4-(pentan-3-ylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide (CID 71133535) is 4-[[4-(pentan-3-ylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 4-[[4-(pentan-3-ylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 4-[[4-(pentan-3-ylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide is CCC(CC)Nc1nc(Nc2ccc(C(N)=O)cc2)nc2c1CCN2.
What is the InChIKey of 4-[[4-(pentan-3-ylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
The InChIKey is TXIGHACGIGBEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O/c1-3-12(4-2)21-17-14-9-10-20-16(14)23-18(24-17)22-13-7-5-11(6-8-13)15(19)25/h5-8,12H,3-4,9-10H2,1-2H3,(H2,19,25)(H3,20,21,22,23,24).
What are the key properties of 4-[[4-(pentan-3-ylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
4-[[4-(pentan-3-ylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide has a molecular weight of 340.43 g/mol, XLogP of 2.89, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(pentan-3-ylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 71133535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).