[3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]phenyl]-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)methanone;hydrochloride

C20H20ClN5O2 — CID 135185970

IUPAC[3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]phenyl]-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)methanone;hydrochloride
SMILESCl.NCc1cc(OCc2cccc(C(=O)N3CCc4cccnc43)c2)ncn1
InChIInChI=1S/C20H19N5O2.ClH/c21-11-17-10-18(24-13-23-17)27-12-14-3-1-4-16(9-14)20(26)25-8-6-15-5-2-7-22-19(15)25;/h1-5,7,9-10,13H,6,8,11-12,21H2;1H
InChIKeyAMZNDUJQFYDMIG-UHFFFAOYSA-N
MW397.87 g/mol
LogP2.53
Rot. Bonds5

About [3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]phenyl]-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)methanone;hydrochloride

[3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]phenyl]-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)methanone;hydrochloride (PubChem CID 135185970) has the molecular formula C20H20ClN5O2 and a molecular weight of 397.87 g/mol. Its IUPAC name is [3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]phenyl]-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]phenyl]-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)methanone;hydrochloride
PubChem CID135185970
Molecular FormulaC20H20ClN5O2
Molecular Weight397.87 g/mol
Exact Mass397.13
IUPAC Name[3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]phenyl]-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)methanone;hydrochloride
SMILESCl.NCc1cc(OCc2cccc(C(=O)N3CCc4cccnc43)c2)ncn1
InChIInChI=1S/C20H19N5O2.ClH/c21-11-17-10-18(24-13-23-17)27-12-14-3-1-4-16(9-14)20(26)25-8-6-15-5-2-7-22-19(15)25;/h1-5,7,9-10,13H,6,8,11-12,21H2;1H
InChIKeyAMZNDUJQFYDMIG-UHFFFAOYSA-N
XLogP2.53
TPSA94.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.87
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]phenyl]-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)methanone;hydrochloride?
The IUPAC name of [3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]phenyl]-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)methanone;hydrochloride (CID 135185970) is [3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]phenyl]-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)methanone;hydrochloride.
What is the SMILES notation for [3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]phenyl]-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)methanone;hydrochloride?
The canonical SMILES for [3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]phenyl]-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)methanone;hydrochloride is Cl.NCc1cc(OCc2cccc(C(=O)N3CCc4cccnc43)c2)ncn1.
What is the InChIKey of [3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]phenyl]-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)methanone;hydrochloride?
The InChIKey is AMZNDUJQFYDMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2.ClH/c21-11-17-10-18(24-13-23-17)27-12-14-3-1-4-16(9-14)20(26)25-8-6-15-5-2-7-22-19(15)25;/h1-5,7,9-10,13H,6,8,11-12,21H2;1H.
What are the key properties of [3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]phenyl]-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)methanone;hydrochloride?
[3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]phenyl]-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)methanone;hydrochloride has a molecular weight of 397.87 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]phenyl]-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 135185970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).