3-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide

C21H19N5O — CID 162642900

IUPAC3-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide
SMILESC[C@@H](Nc1ncnc2[nH]c(-c3cccc(C(N)=O)c3)cc12)c1ccccc1
InChIInChI=1S/C21H19N5O/c1-13(14-6-3-2-4-7-14)25-20-17-11-18(26-21(17)24-12-23-20)15-8-5-9-16(10-15)19(22)27/h2-13H,1H3,(H2,22,27)(H2,23,24,25,26)/t13-/m1/s1
InChIKeyKCOQVRBNUCNNCV-CYBMUJFWSA-N
MW357.42 g/mol
LogP3.90
Rot. Bonds5

About 3-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide

3-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide (PubChem CID 162642900) has the molecular formula C21H19N5O and a molecular weight of 357.42 g/mol. Its IUPAC name is 3-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide.

Molecular Properties

Compound Name3-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide
PubChem CID162642900
Molecular FormulaC21H19N5O
Molecular Weight357.42 g/mol
Exact Mass357.16
IUPAC Name3-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide
SMILESC[C@@H](Nc1ncnc2[nH]c(-c3cccc(C(N)=O)c3)cc12)c1ccccc1
InChIInChI=1S/C21H19N5O/c1-13(14-6-3-2-4-7-14)25-20-17-11-18(26-21(17)24-12-23-20)15-8-5-9-16(10-15)19(22)27/h2-13H,1H3,(H2,22,27)(H2,23,24,25,26)/t13-/m1/s1
InChIKeyKCOQVRBNUCNNCV-CYBMUJFWSA-N
XLogP3.90
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide with MolForge

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Related Compounds

Idelalisib
CID 11625818
Y-39983
CID 11507964
Acalisib
CID 11618268
(3H)Osip339391
CID 5311041
(E)-N-(3-((6-(1H-Indol-3-yl)pyrimidin-4-yl)amino)phenyl)-4-(4-(dimethylamino)but-2-enamido)benzamide
CID 134451950
2-((2-((2-Methyl-4-(1-propyl-1,2,5,6-tetrahydropyridin-3-yl)phenyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)benzamide
CID 25218593
2-(2-aminopyrimidin-4-yl)-7-phenyl-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 11210036
2-[2-(benzylamino)pyrimidin-4-yl]-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 11267154
2-[2-(phenylamino)pyrimidin-4-yl]-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 11267850
2-{2-[(cyclohexylmethyl)amino]pyrimidin-4-yl}-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 11347930
N-(4-{4-oxo-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-2-yl}pyrimidin-2-yl)benzamide
CID 11404817
2-{1H-pyrrolo[2,3-b]pyridin-4-yl}-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 11557879

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide?
The IUPAC name of 3-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide (CID 162642900) is 3-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide.
What is the SMILES notation for 3-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide?
The canonical SMILES for 3-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide is C[C@@H](Nc1ncnc2[nH]c(-c3cccc(C(N)=O)c3)cc12)c1ccccc1.
What is the InChIKey of 3-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide?
The InChIKey is KCOQVRBNUCNNCV-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H19N5O/c1-13(14-6-3-2-4-7-14)25-20-17-11-18(26-21(17)24-12-23-20)15-8-5-9-16(10-15)19(22)27/h2-13H,1H3,(H2,22,27)(H2,23,24,25,26)/t13-/m1/s1.
What are the key properties of 3-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide?
3-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide has a molecular weight of 357.42 g/mol, XLogP of 3.90, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide is sourced from PubChem (CID 162642900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).