(3aR,7aS)-1-methyl-5-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)-3,3a,4,6,7,7a-hexahydro-2H-imidazo[4,5-c]pyridine

C18H21N7 — CID 165156387

IUPAC(3aR,7aS)-1-methyl-5-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)-3,3a,4,6,7,7a-hexahydro-2H-imidazo[4,5-c]pyridine
SMILESCN1CN[C@@H]2CN(c3ccnc4[nH]cc(-c5cncnc5)c34)CC[C@@H]21
InChIInChI=1S/C18H21N7/c1-24-11-23-14-9-25(5-3-15(14)24)16-2-4-21-18-17(16)13(8-22-18)12-6-19-10-20-7-12/h2,4,6-8,10,14-15,23H,3,5,9,11H2,1H3,(H,21,22)/t14-,15+/m1/s1
InChIKeyALWIZGXXQRUGGX-CABCVRRESA-N
MW335.42 g/mol
LogP1.46
Rot. Bonds2

About (3aR,7aS)-1-methyl-5-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)-3,3a,4,6,7,7a-hexahydro-2H-imidazo[4,5-c]pyridine

(3aR,7aS)-1-methyl-5-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)-3,3a,4,6,7,7a-hexahydro-2H-imidazo[4,5-c]pyridine (PubChem CID 165156387) has the molecular formula C18H21N7 and a molecular weight of 335.42 g/mol. Its IUPAC name is (3aR,7aS)-1-methyl-5-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)-3,3a,4,6,7,7a-hexahydro-2H-imidazo[4,5-c]pyridine.

Molecular Properties

Compound Name(3aR,7aS)-1-methyl-5-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)-3,3a,4,6,7,7a-hexahydro-2H-imidazo[4,5-c]pyridine
PubChem CID165156387
Molecular FormulaC18H21N7
Molecular Weight335.42 g/mol
Exact Mass335.19
IUPAC Name(3aR,7aS)-1-methyl-5-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)-3,3a,4,6,7,7a-hexahydro-2H-imidazo[4,5-c]pyridine
SMILESCN1CN[C@@H]2CN(c3ccnc4[nH]cc(-c5cncnc5)c34)CC[C@@H]21
InChIInChI=1S/C18H21N7/c1-24-11-23-14-9-25(5-3-15(14)24)16-2-4-21-18-17(16)13(8-22-18)12-6-19-10-20-7-12/h2,4,6-8,10,14-15,23H,3,5,9,11H2,1H3,(H,21,22)/t14-,15+/m1/s1
InChIKeyALWIZGXXQRUGGX-CABCVRRESA-N
XLogP1.46
TPSA72.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3aR,7aS)-1-methyl-5-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)-3,3a,4,6,7,7a-hexahydro-2H-imidazo[4,5-c]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-1-methyl-5-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)-3,3a,4,6,7,7a-hexahydro-2H-imidazo[4,5-c]pyridine?
The IUPAC name of (3aR,7aS)-1-methyl-5-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)-3,3a,4,6,7,7a-hexahydro-2H-imidazo[4,5-c]pyridine (CID 165156387) is (3aR,7aS)-1-methyl-5-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)-3,3a,4,6,7,7a-hexahydro-2H-imidazo[4,5-c]pyridine.
What is the SMILES notation for (3aR,7aS)-1-methyl-5-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)-3,3a,4,6,7,7a-hexahydro-2H-imidazo[4,5-c]pyridine?
The canonical SMILES for (3aR,7aS)-1-methyl-5-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)-3,3a,4,6,7,7a-hexahydro-2H-imidazo[4,5-c]pyridine is CN1CN[C@@H]2CN(c3ccnc4[nH]cc(-c5cncnc5)c34)CC[C@@H]21.
What is the InChIKey of (3aR,7aS)-1-methyl-5-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)-3,3a,4,6,7,7a-hexahydro-2H-imidazo[4,5-c]pyridine?
The InChIKey is ALWIZGXXQRUGGX-CABCVRRESA-N. The full InChI is InChI=1S/C18H21N7/c1-24-11-23-14-9-25(5-3-15(14)24)16-2-4-21-18-17(16)13(8-22-18)12-6-19-10-20-7-12/h2,4,6-8,10,14-15,23H,3,5,9,11H2,1H3,(H,21,22)/t14-,15+/m1/s1.
What are the key properties of (3aR,7aS)-1-methyl-5-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)-3,3a,4,6,7,7a-hexahydro-2H-imidazo[4,5-c]pyridine?
(3aR,7aS)-1-methyl-5-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)-3,3a,4,6,7,7a-hexahydro-2H-imidazo[4,5-c]pyridine has a molecular weight of 335.42 g/mol, XLogP of 1.46, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-1-methyl-5-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)-3,3a,4,6,7,7a-hexahydro-2H-imidazo[4,5-c]pyridine is sourced from PubChem (CID 165156387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).