3-[4-[(3R)-3-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile

C19H19N5 — CID 72706157

IUPAC3-[4-[(3R)-3-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
SMILESC[C@@H]1CCCN(c2ncnc3[nH]cc(-c4cccc(C#N)c4)c23)C1
InChIInChI=1S/C19H19N5/c1-13-4-3-7-24(11-13)19-17-16(10-21-18(17)22-12-23-19)15-6-2-5-14(8-15)9-20/h2,5-6,8,10,12-13H,3-4,7,11H2,1H3,(H,21,22,23)/t13-/m1/s1
InChIKeyWVOMGQLDVCJODR-CYBMUJFWSA-N
MW317.40 g/mol
LogP3.73
Rot. Bonds2

About 3-[4-[(3R)-3-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile

3-[4-[(3R)-3-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile (PubChem CID 72706157) has the molecular formula C19H19N5 and a molecular weight of 317.40 g/mol. Its IUPAC name is 3-[4-[(3R)-3-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-[(3R)-3-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
PubChem CID72706157
Molecular FormulaC19H19N5
Molecular Weight317.40 g/mol
Exact Mass317.16
IUPAC Name3-[4-[(3R)-3-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
SMILESC[C@@H]1CCCN(c2ncnc3[nH]cc(-c4cccc(C#N)c4)c23)C1
InChIInChI=1S/C19H19N5/c1-13-4-3-7-24(11-13)19-17-16(10-21-18(17)22-12-23-19)15-6-2-5-14(8-15)9-20/h2,5-6,8,10,12-13H,3-4,7,11H2,1H3,(H,21,22,23)/t13-/m1/s1
InChIKeyWVOMGQLDVCJODR-CYBMUJFWSA-N
XLogP3.73
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.40
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[4-[(3R)-3-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile with MolForge

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Related Compounds

Rolodine
CID 5359646
5-(1H-pyrrolo(2,3-b)pyridin-3-ylmethyl)-N-((4-(trifluoromethyl)phenyl)methyl)pyridin-2-amine
CID 11545419
PF-06447475
CID 72706840
3-[[4-(4-iodophenyl)-1-piperazinyl]methyl]-1H-Pyrrolo[2,3-b]pyridine
CID 6603897
4-(3-Methylphenyl)-6-[(1-Methylpyrazol-3-Yl)amino]-1~{h}-Pyrrolo[2,3-B]pyridine-3-Carbonitrile
CID 86275848
6-Azanyl-4-(3-Methylphenyl)-1~{h}-Pyrrolo[2,3-B]pyridine-3-Carbonitrile
CID 86287744
5-(2-azanylpyridin-4-yl)-~{N}-[[2,6-bis(fluoranyl)phenyl]methyl]-2-methyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine
CID 135283800
1-(4-(4-chlorophenyl)-1-(7H-pyrrolo(2,3-d)pyrimidin-4-yl)piperidin-4-yl)methanamine
CID 24762195
5-phenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 10537176
4-(1H-Pyrrolo[2,3-B]pyridin-3-YL)pyrimidin-2-amine
CID 11637090
7-Azaindole-3-carbonitrile
CID 10313195
JAK3 inhibitor 34
CID 137321160

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3R)-3-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile?
The IUPAC name of 3-[4-[(3R)-3-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile (CID 72706157) is 3-[4-[(3R)-3-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile.
What is the SMILES notation for 3-[4-[(3R)-3-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile?
The canonical SMILES for 3-[4-[(3R)-3-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile is C[C@@H]1CCCN(c2ncnc3[nH]cc(-c4cccc(C#N)c4)c23)C1.
What is the InChIKey of 3-[4-[(3R)-3-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile?
The InChIKey is WVOMGQLDVCJODR-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H19N5/c1-13-4-3-7-24(11-13)19-17-16(10-21-18(17)22-12-23-19)15-6-2-5-14(8-15)9-20/h2,5-6,8,10,12-13H,3-4,7,11H2,1H3,(H,21,22,23)/t13-/m1/s1.
What are the key properties of 3-[4-[(3R)-3-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile?
3-[4-[(3R)-3-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile has a molecular weight of 317.40 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3R)-3-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile is sourced from PubChem (CID 72706157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).