(3R)-N-ethyl-1-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-amine

C18H22N6 — CID 165156760

IUPAC(3R)-N-ethyl-1-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-amine
SMILESCCN[C@@H]1CCCN(c2ccnc3[nH]cc(-c4cncnc4)c23)C1
InChIInChI=1S/C18H22N6/c1-2-21-14-4-3-7-24(11-14)16-5-6-22-18-17(16)15(10-23-18)13-8-19-12-20-9-13/h5-6,8-10,12,14,21H,2-4,7,11H2,1H3,(H,22,23)/t14-/m1/s1
InChIKeyVGFSVAVGJHPQJX-CQSZACIVSA-N
MW322.42 g/mol
LogP2.60
Rot. Bonds4

About (3R)-N-ethyl-1-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-amine

(3R)-N-ethyl-1-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-amine (PubChem CID 165156760) has the molecular formula C18H22N6 and a molecular weight of 322.42 g/mol. Its IUPAC name is (3R)-N-ethyl-1-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-amine.

Molecular Properties

Compound Name(3R)-N-ethyl-1-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-amine
PubChem CID165156760
Molecular FormulaC18H22N6
Molecular Weight322.42 g/mol
Exact Mass322.19
IUPAC Name(3R)-N-ethyl-1-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-amine
SMILESCCN[C@@H]1CCCN(c2ccnc3[nH]cc(-c4cncnc4)c23)C1
InChIInChI=1S/C18H22N6/c1-2-21-14-4-3-7-24(11-14)16-5-6-22-18-17(16)15(10-23-18)13-8-19-12-20-9-13/h5-6,8-10,12,14,21H,2-4,7,11H2,1H3,(H,22,23)/t14-/m1/s1
InChIKeyVGFSVAVGJHPQJX-CQSZACIVSA-N
XLogP2.60
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-ethyl-1-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-amine?
The IUPAC name of (3R)-N-ethyl-1-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-amine (CID 165156760) is (3R)-N-ethyl-1-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-amine.
What is the SMILES notation for (3R)-N-ethyl-1-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-amine?
The canonical SMILES for (3R)-N-ethyl-1-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-amine is CCN[C@@H]1CCCN(c2ccnc3[nH]cc(-c4cncnc4)c23)C1.
What is the InChIKey of (3R)-N-ethyl-1-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-amine?
The InChIKey is VGFSVAVGJHPQJX-CQSZACIVSA-N. The full InChI is InChI=1S/C18H22N6/c1-2-21-14-4-3-7-24(11-14)16-5-6-22-18-17(16)15(10-23-18)13-8-19-12-20-9-13/h5-6,8-10,12,14,21H,2-4,7,11H2,1H3,(H,22,23)/t14-/m1/s1.
What are the key properties of (3R)-N-ethyl-1-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-amine?
(3R)-N-ethyl-1-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-amine has a molecular weight of 322.42 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-ethyl-1-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-amine is sourced from PubChem (CID 165156760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).