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

C20H26N6O — CID 142695247

IUPAC4-[[4-(5-methylhexan-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
SMILESCCC(CC(C)C)Nc1nc(Nc2ccc(C(N)=O)cc2)nc2[nH]ccc12
InChIInChI=1S/C20H26N6O/c1-4-14(11-12(2)3)23-19-16-9-10-22-18(16)25-20(26-19)24-15-7-5-13(6-8-15)17(21)27/h5-10,12,14H,4,11H2,1-3H3,(H2,21,27)(H3,22,23,24,25,26)
InChIKeyKBWRKZNHILWSKI-UHFFFAOYSA-N
MW366.47 g/mol
LogP4.04
Rot. Bonds8

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

4-[[4-(5-methylhexan-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide (PubChem CID 142695247) has the molecular formula C20H26N6O and a molecular weight of 366.47 g/mol. Its IUPAC name is 4-[[4-(5-methylhexan-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name4-[[4-(5-methylhexan-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
PubChem CID142695247
Molecular FormulaC20H26N6O
Molecular Weight366.47 g/mol
Exact Mass366.22
IUPAC Name4-[[4-(5-methylhexan-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
SMILESCCC(CC(C)C)Nc1nc(Nc2ccc(C(N)=O)cc2)nc2[nH]ccc12
InChIInChI=1S/C20H26N6O/c1-4-14(11-12(2)3)23-19-16-9-10-22-18(16)25-20(26-19)24-15-7-5-13(6-8-15)17(21)27/h5-10,12,14H,4,11H2,1-3H3,(H2,21,27)(H3,22,23,24,25,26)
InChIKeyKBWRKZNHILWSKI-UHFFFAOYSA-N
XLogP4.04
TPSA108.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 54.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

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Related Compounds

4-[[4-[[(2R)-butan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
CID 59648346
4-[[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;2,2,2-trifluoroacetic acid
CID 69322237
4-[[4-(pentan-3-ylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
CID 71133535
amino-[4-[[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]methanol
CID 163492644
4-[[4-(2-fluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-2-yl]amino]benzamide
CID 123977180
methyl N-[[4-[[4-(cyclopropylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]methyl]carbamate
CID 139271671
4-N-[(2S)-butan-2-yl]-2-N-[4-methanimidoyl-3-(methylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 143436986
2-[4-[[4-[[(1R)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]triazol-1-yl]acetic acid
CID 129266638
(2R)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)butan-1-ol
CID 175667937
4-N-cyclohexyl-2-N-(4-hydroperoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 126710802
N-cyclohexyl-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;2,2,2-trifluoroacetic acid
CID 87783144
N-(2-pyrrolidin-1-ylethyl)-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
CID 71201256

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(5-methylhexan-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 4-[[4-(5-methylhexan-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide (CID 142695247) is 4-[[4-(5-methylhexan-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 4-[[4-(5-methylhexan-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 4-[[4-(5-methylhexan-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide is CCC(CC(C)C)Nc1nc(Nc2ccc(C(N)=O)cc2)nc2[nH]ccc12.
What is the InChIKey of 4-[[4-(5-methylhexan-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
The InChIKey is KBWRKZNHILWSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O/c1-4-14(11-12(2)3)23-19-16-9-10-22-18(16)25-20(26-19)24-15-7-5-13(6-8-15)17(21)27/h5-10,12,14H,4,11H2,1-3H3,(H2,21,27)(H3,22,23,24,25,26).
What are the key properties of 4-[[4-(5-methylhexan-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
4-[[4-(5-methylhexan-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide has a molecular weight of 366.47 g/mol, XLogP of 4.04, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(5-methylhexan-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 142695247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).