4-[[4-[[(2R)-butan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide

C17H20N6O — CID 59648346

IUPAC4-[[4-[[(2R)-butan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
SMILESCC[C@@H](C)Nc1nc(Nc2ccc(C(N)=O)cc2)nc2[nH]ccc12
InChIInChI=1S/C17H20N6O/c1-3-10(2)20-16-13-8-9-19-15(13)22-17(23-16)21-12-6-4-11(5-7-12)14(18)24/h4-10H,3H2,1-2H3,(H2,18,24)(H3,19,20,21,22,23)/t10-/m1/s1
InChIKeyVNAYQBRHEKTNJP-SNVBAGLBSA-N
MW324.39 g/mol
LogP3.01
Rot. Bonds6

About 4-[[4-[[(2R)-butan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide

4-[[4-[[(2R)-butan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide (PubChem CID 59648346) has the molecular formula C17H20N6O and a molecular weight of 324.39 g/mol. Its IUPAC name is 4-[[4-[[(2R)-butan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name4-[[4-[[(2R)-butan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
PubChem CID59648346
Molecular FormulaC17H20N6O
Molecular Weight324.39 g/mol
Exact Mass324.17
IUPAC Name4-[[4-[[(2R)-butan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
SMILESCC[C@@H](C)Nc1nc(Nc2ccc(C(N)=O)cc2)nc2[nH]ccc12
InChIInChI=1S/C17H20N6O/c1-3-10(2)20-16-13-8-9-19-15(13)22-17(23-16)21-12-6-4-11(5-7-12)14(18)24/h4-10H,3H2,1-2H3,(H2,18,24)(H3,19,20,21,22,23)/t10-/m1/s1
InChIKeyVNAYQBRHEKTNJP-SNVBAGLBSA-N
XLogP3.01
TPSA108.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 4-[[4-[[(2R)-butan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide with MolForge

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Related Compounds

4-[[4-(5-methylhexan-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
CID 142695247
4-[[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;2,2,2-trifluoroacetic acid
CID 69322237
amino-[4-[[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]methanol
CID 163492644
4-N-[(2S)-butan-2-yl]-2-N-[4-methanimidoyl-3-(methylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 143436986
4-[[4-(pentan-3-ylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
CID 71133535
4-N-(2,2-difluoropropyl)-2-N-phenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 141169189
4-[[4-(2-fluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-2-yl]amino]benzamide
CID 123977180
4-N-cyclohexyl-2-N-(4-hydroperoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 126710802
N-methyl-N-[2-[[[2-[4-(pyrrolidine-1-carbonyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide
CID 56952107
N-(2-pyrrolidin-1-ylethyl)-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
CID 71201256
4-(pentan-2-ylamino)benzamide
CID 43193030
4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-2-yl]amino]benzamide
CID 123949566

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[(2R)-butan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 4-[[4-[[(2R)-butan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide (CID 59648346) is 4-[[4-[[(2R)-butan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 4-[[4-[[(2R)-butan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 4-[[4-[[(2R)-butan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide is CC[C@@H](C)Nc1nc(Nc2ccc(C(N)=O)cc2)nc2[nH]ccc12.
What is the InChIKey of 4-[[4-[[(2R)-butan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
The InChIKey is VNAYQBRHEKTNJP-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H20N6O/c1-3-10(2)20-16-13-8-9-19-15(13)22-17(23-16)21-12-6-4-11(5-7-12)14(18)24/h4-10H,3H2,1-2H3,(H2,18,24)(H3,19,20,21,22,23)/t10-/m1/s1.
What are the key properties of 4-[[4-[[(2R)-butan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
4-[[4-[[(2R)-butan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide has a molecular weight of 324.39 g/mol, XLogP of 3.01, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[(2R)-butan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 59648346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).