2-[4-[[8-[(1S,5R,8R)-8-methyl-1-[(E)-1-(methylideneamino)prop-1-en-2-yl]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone

C28H38N10O — CID 129269563

IUPAC2-[4-[[8-[(1S,5R,8R)-8-methyl-1-[(E)-1-(methylideneamino)prop-1-en-2-yl]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESC=N/C=C(\C)[C@@]12CC[C@@H](CN(c3cccn4nc(Nc5cnn(CC(=O)N6CCN(C)CC6)c5)nc34)C1)[C@H]2C
InChIInChI=1S/C28H38N10O/c1-20(14-29-3)28-8-7-22(21(28)2)16-36(19-28)24-6-5-9-38-26(24)32-27(33-38)31-23-15-30-37(17-23)18-25(39)35-12-10-34(4)11-13-35/h5-6,9,14-15,17,21-22H,3,7-8,10-13,16,18-19H2,1-2,4H3,(H,31,33)/b20-14+/t21-,22+,28-/m1/s1
InChIKeyOWBQMYHHWJDPKF-HITAKOFESA-N
MW530.68 g/mol
LogP2.90
Rot. Bonds7

About 2-[4-[[8-[(1S,5R,8R)-8-methyl-1-[(E)-1-(methylideneamino)prop-1-en-2-yl]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone

2-[4-[[8-[(1S,5R,8R)-8-methyl-1-[(E)-1-(methylideneamino)prop-1-en-2-yl]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 129269563) has the molecular formula C28H38N10O and a molecular weight of 530.68 g/mol. Its IUPAC name is 2-[4-[[8-[(1S,5R,8R)-8-methyl-1-[(E)-1-(methylideneamino)prop-1-en-2-yl]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-[[8-[(1S,5R,8R)-8-methyl-1-[(E)-1-(methylideneamino)prop-1-en-2-yl]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID129269563
Molecular FormulaC28H38N10O
Molecular Weight530.68 g/mol
Exact Mass530.32
IUPAC Name2-[4-[[8-[(1S,5R,8R)-8-methyl-1-[(E)-1-(methylideneamino)prop-1-en-2-yl]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESC=N/C=C(\C)[C@@]12CC[C@@H](CN(c3cccn4nc(Nc5cnn(CC(=O)N6CCN(C)CC6)c5)nc34)C1)[C@H]2C
InChIInChI=1S/C28H38N10O/c1-20(14-29-3)28-8-7-22(21(28)2)16-36(19-28)24-6-5-9-38-26(24)32-27(33-38)31-23-15-30-37(17-23)18-25(39)35-12-10-34(4)11-13-35/h5-6,9,14-15,17,21-22H,3,7-8,10-13,16,18-19H2,1-2,4H3,(H,31,33)/b20-14+/t21-,22+,28-/m1/s1
InChIKeyOWBQMYHHWJDPKF-HITAKOFESA-N
XLogP2.90
TPSA99.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.68
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[4-[[8-[(1S,5R,8R)-8-methyl-1-[(E)-1-(methylideneamino)prop-1-en-2-yl]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[8-[(1S,5R,8R)-8-methyl-1-[(E)-1-(methylideneamino)prop-1-en-2-yl]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[4-[[8-[(1S,5R,8R)-8-methyl-1-[(E)-1-(methylideneamino)prop-1-en-2-yl]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 129269563) is 2-[4-[[8-[(1S,5R,8R)-8-methyl-1-[(E)-1-(methylideneamino)prop-1-en-2-yl]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[4-[[8-[(1S,5R,8R)-8-methyl-1-[(E)-1-(methylideneamino)prop-1-en-2-yl]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[4-[[8-[(1S,5R,8R)-8-methyl-1-[(E)-1-(methylideneamino)prop-1-en-2-yl]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone is C=N/C=C(\C)[C@@]12CC[C@@H](CN(c3cccn4nc(Nc5cnn(CC(=O)N6CCN(C)CC6)c5)nc34)C1)[C@H]2C.
What is the InChIKey of 2-[4-[[8-[(1S,5R,8R)-8-methyl-1-[(E)-1-(methylideneamino)prop-1-en-2-yl]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is OWBQMYHHWJDPKF-HITAKOFESA-N. The full InChI is InChI=1S/C28H38N10O/c1-20(14-29-3)28-8-7-22(21(28)2)16-36(19-28)24-6-5-9-38-26(24)32-27(33-38)31-23-15-30-37(17-23)18-25(39)35-12-10-34(4)11-13-35/h5-6,9,14-15,17,21-22H,3,7-8,10-13,16,18-19H2,1-2,4H3,(H,31,33)/b20-14+/t21-,22+,28-/m1/s1.
What are the key properties of 2-[4-[[8-[(1S,5R,8R)-8-methyl-1-[(E)-1-(methylideneamino)prop-1-en-2-yl]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[4-[[8-[(1S,5R,8R)-8-methyl-1-[(E)-1-(methylideneamino)prop-1-en-2-yl]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 530.68 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[8-[(1S,5R,8R)-8-methyl-1-[(E)-1-(methylideneamino)prop-1-en-2-yl]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 129269563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).