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

C21H19N5O — CID 69183822

IUPAC4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide
SMILESC[C@@H](Nc1ncnc2[nH]c(-c3ccc(C(N)=O)cc3)cc12)c1ccccc1
InChIInChI=1S/C21H19N5O/c1-13(14-5-3-2-4-6-14)25-20-17-11-18(26-21(17)24-12-23-20)15-7-9-16(10-8-15)19(22)27/h2-13H,1H3,(H2,22,27)(H2,23,24,25,26)/t13-/m1/s1
InChIKeyGEPQNFKJFRAQAV-CYBMUJFWSA-N
MW357.42 g/mol
LogP3.90
Rot. Bonds5

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

4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide (PubChem CID 69183822) has the molecular formula C21H19N5O and a molecular weight of 357.42 g/mol. Its IUPAC name is 4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide.

Molecular Properties

Compound Name4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide
PubChem CID69183822
Molecular FormulaC21H19N5O
Molecular Weight357.42 g/mol
Exact Mass357.16
IUPAC Name4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide
SMILESC[C@@H](Nc1ncnc2[nH]c(-c3ccc(C(N)=O)cc3)cc12)c1ccccc1
InChIInChI=1S/C21H19N5O/c1-13(14-5-3-2-4-6-14)25-20-17-11-18(26-21(17)24-12-23-20)15-7-9-16(10-8-15)19(22)27/h2-13H,1H3,(H2,22,27)(H2,23,24,25,26)/t13-/m1/s1
InChIKeyGEPQNFKJFRAQAV-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 4-[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
6-(4-((4-Ethyl-1-piperazinyl)methyl)phenyl)-N-((1R)-1-phenylethyl)-7H-pyrrolo(2,3-d)pyrimidin-4-amine
CID 10297043
Y-39983
CID 11507964
Acalisib
CID 11618268
(3H)Osip339391
CID 5311041
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
n-[4-[2-(2-Amino-4-methyl-7h-pyrrolo[2,3-d]pyrimidin-5-yl)-ethyl]-benzoyl]glutamic acid
CID 5288461
2-[2-(benzylamino)pyrimidin-4-yl]-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 11267154
2-{1H-pyrrolo[2,3-b]pyridin-4-yl}-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 11557879
Pyrrolopyridine, 12
CID 16719971
N-[5-(4-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide
CID 44588117
N-cyclopropyl-4-{8-[(2-methylpropyl)amino]imidazo[1,2-a]pyrazin-3-yl}benzamide
CID 67974488

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide?
The IUPAC name of 4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide (CID 69183822) is 4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide.
What is the SMILES notation for 4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide?
The canonical SMILES for 4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide is C[C@@H](Nc1ncnc2[nH]c(-c3ccc(C(N)=O)cc3)cc12)c1ccccc1.
What is the InChIKey of 4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide?
The InChIKey is GEPQNFKJFRAQAV-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H19N5O/c1-13(14-5-3-2-4-6-14)25-20-17-11-18(26-21(17)24-12-23-20)15-7-9-16(10-8-15)19(22)27/h2-13H,1H3,(H2,22,27)(H2,23,24,25,26)/t13-/m1/s1.
What are the key properties of 4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide?
4-[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 4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide is sourced from PubChem (CID 69183822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).