3-[5-[4-[[6-(aminomethyl)-3-pyridinyl]methoxy]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-cyclopropyl-2-methylbutan-1-one

C27H29N5O2 — CID 90835697

IUPAC3-[5-[4-[[6-(aminomethyl)-3-pyridinyl]methoxy]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-cyclopropyl-2-methylbutan-1-one
SMILESCC(C(=O)C1CC1)C(C)c1nc2cccc(-c3ccc(OCc4ccc(CN)nc4)cc3)n2n1
InChIInChI=1S/C27H29N5O2/c1-17(26(33)21-7-8-21)18(2)27-30-25-5-3-4-24(32(25)31-27)20-9-12-23(13-10-20)34-16-19-6-11-22(14-28)29-15-19/h3-6,9-13,15,17-18,21H,7-8,14,16,28H2,1-2H3
InChIKeyKJCAKFSFAVUVHC-UHFFFAOYSA-N
MW455.56 g/mol
LogP4.55
Rot. Bonds9

About 3-[5-[4-[[6-(aminomethyl)-3-pyridinyl]methoxy]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-cyclopropyl-2-methylbutan-1-one

3-[5-[4-[[6-(aminomethyl)-3-pyridinyl]methoxy]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-cyclopropyl-2-methylbutan-1-one (PubChem CID 90835697) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 3-[5-[4-[[6-(aminomethyl)-3-pyridinyl]methoxy]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-cyclopropyl-2-methylbutan-1-one.

Molecular Properties

Compound Name3-[5-[4-[[6-(aminomethyl)-3-pyridinyl]methoxy]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-cyclopropyl-2-methylbutan-1-one
PubChem CID90835697
Molecular FormulaC27H29N5O2
Molecular Weight455.56 g/mol
Exact Mass455.23
IUPAC Name3-[5-[4-[[6-(aminomethyl)-3-pyridinyl]methoxy]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-cyclopropyl-2-methylbutan-1-one
SMILESCC(C(=O)C1CC1)C(C)c1nc2cccc(-c3ccc(OCc4ccc(CN)nc4)cc3)n2n1
InChIInChI=1S/C27H29N5O2/c1-17(26(33)21-7-8-21)18(2)27-30-25-5-3-4-24(32(25)31-27)20-9-12-23(13-10-20)34-16-19-6-11-22(14-28)29-15-19/h3-6,9-13,15,17-18,21H,7-8,14,16,28H2,1-2H3
InChIKeyKJCAKFSFAVUVHC-UHFFFAOYSA-N
XLogP4.55
TPSA95.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[[6-(aminomethyl)-3-pyridinyl]methoxy]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-cyclopropyl-2-methylbutan-1-one?
The IUPAC name of 3-[5-[4-[[6-(aminomethyl)-3-pyridinyl]methoxy]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-cyclopropyl-2-methylbutan-1-one (CID 90835697) is 3-[5-[4-[[6-(aminomethyl)-3-pyridinyl]methoxy]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-cyclopropyl-2-methylbutan-1-one.
What is the SMILES notation for 3-[5-[4-[[6-(aminomethyl)-3-pyridinyl]methoxy]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-cyclopropyl-2-methylbutan-1-one?
The canonical SMILES for 3-[5-[4-[[6-(aminomethyl)-3-pyridinyl]methoxy]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-cyclopropyl-2-methylbutan-1-one is CC(C(=O)C1CC1)C(C)c1nc2cccc(-c3ccc(OCc4ccc(CN)nc4)cc3)n2n1.
What is the InChIKey of 3-[5-[4-[[6-(aminomethyl)-3-pyridinyl]methoxy]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-cyclopropyl-2-methylbutan-1-one?
The InChIKey is KJCAKFSFAVUVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2/c1-17(26(33)21-7-8-21)18(2)27-30-25-5-3-4-24(32(25)31-27)20-9-12-23(13-10-20)34-16-19-6-11-22(14-28)29-15-19/h3-6,9-13,15,17-18,21H,7-8,14,16,28H2,1-2H3.
What are the key properties of 3-[5-[4-[[6-(aminomethyl)-3-pyridinyl]methoxy]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-cyclopropyl-2-methylbutan-1-one?
3-[5-[4-[[6-(aminomethyl)-3-pyridinyl]methoxy]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-cyclopropyl-2-methylbutan-1-one has a molecular weight of 455.56 g/mol, XLogP of 4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-[[6-(aminomethyl)-3-pyridinyl]methoxy]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-cyclopropyl-2-methylbutan-1-one is sourced from PubChem (CID 90835697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).