3-[1-[[3-(3-amino-5-ethyl-4-methylpiperidin-1-yl)-2-pyridinyl]amino]ethenyl]-5-[6-piperidin-1-yl-3-(trifluoromethyl)-2-pyridinyl]pyrazin-2-amine

C30H38F3N9 — CID 139333452

IUPAC3-[1-[[3-(3-amino-5-ethyl-4-methylpiperidin-1-yl)-2-pyridinyl]amino]ethenyl]-5-[6-piperidin-1-yl-3-(trifluoromethyl)-2-pyridinyl]pyrazin-2-amine
SMILESC=C(Nc1ncccc1N1CC(N)C(C)C(CC)C1)c1nc(-c2nc(N3CCCCC3)ccc2C(F)(F)F)cnc1N
InChIInChI=1S/C30H38F3N9/c1-4-20-16-42(17-22(34)18(20)2)24-9-8-12-36-29(24)38-19(3)26-28(35)37-15-23(39-26)27-21(30(31,32)33)10-11-25(40-27)41-13-6-5-7-14-41/h8-12,15,18,20,22H,3-7,13-14,16-17,34H2,1-2H3,(H2,35,37)(H,36,38)
InChIKeyNBTVQRKWYRXABO-UHFFFAOYSA-N
MW581.69 g/mol
LogP5.42
Rot. Bonds7

About 3-[1-[[3-(3-amino-5-ethyl-4-methylpiperidin-1-yl)-2-pyridinyl]amino]ethenyl]-5-[6-piperidin-1-yl-3-(trifluoromethyl)-2-pyridinyl]pyrazin-2-amine

3-[1-[[3-(3-amino-5-ethyl-4-methylpiperidin-1-yl)-2-pyridinyl]amino]ethenyl]-5-[6-piperidin-1-yl-3-(trifluoromethyl)-2-pyridinyl]pyrazin-2-amine (PubChem CID 139333452) has the molecular formula C30H38F3N9 and a molecular weight of 581.69 g/mol. Its IUPAC name is 3-[1-[[3-(3-amino-5-ethyl-4-methylpiperidin-1-yl)-2-pyridinyl]amino]ethenyl]-5-[6-piperidin-1-yl-3-(trifluoromethyl)-2-pyridinyl]pyrazin-2-amine.

Molecular Properties

Compound Name3-[1-[[3-(3-amino-5-ethyl-4-methylpiperidin-1-yl)-2-pyridinyl]amino]ethenyl]-5-[6-piperidin-1-yl-3-(trifluoromethyl)-2-pyridinyl]pyrazin-2-amine
PubChem CID139333452
Molecular FormulaC30H38F3N9
Molecular Weight581.69 g/mol
Exact Mass581.32
IUPAC Name3-[1-[[3-(3-amino-5-ethyl-4-methylpiperidin-1-yl)-2-pyridinyl]amino]ethenyl]-5-[6-piperidin-1-yl-3-(trifluoromethyl)-2-pyridinyl]pyrazin-2-amine
SMILESC=C(Nc1ncccc1N1CC(N)C(C)C(CC)C1)c1nc(-c2nc(N3CCCCC3)ccc2C(F)(F)F)cnc1N
InChIInChI=1S/C30H38F3N9/c1-4-20-16-42(17-22(34)18(20)2)24-9-8-12-36-29(24)38-19(3)26-28(35)37-15-23(39-26)27-21(30(31,32)33)10-11-25(40-27)41-13-6-5-7-14-41/h8-12,15,18,20,22H,3-7,13-14,16-17,34H2,1-2H3,(H2,35,37)(H,36,38)
InChIKeyNBTVQRKWYRXABO-UHFFFAOYSA-N
XLogP5.42
TPSA122.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.69
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[1-[[3-(3-amino-5-ethyl-4-methylpiperidin-1-yl)-2-pyridinyl]amino]ethenyl]-5-[6-piperidin-1-yl-3-(trifluoromethyl)-2-pyridinyl]pyrazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[3-(3-amino-5-ethyl-4-methylpiperidin-1-yl)-2-pyridinyl]amino]ethenyl]-5-[6-piperidin-1-yl-3-(trifluoromethyl)-2-pyridinyl]pyrazin-2-amine?
The IUPAC name of 3-[1-[[3-(3-amino-5-ethyl-4-methylpiperidin-1-yl)-2-pyridinyl]amino]ethenyl]-5-[6-piperidin-1-yl-3-(trifluoromethyl)-2-pyridinyl]pyrazin-2-amine (CID 139333452) is 3-[1-[[3-(3-amino-5-ethyl-4-methylpiperidin-1-yl)-2-pyridinyl]amino]ethenyl]-5-[6-piperidin-1-yl-3-(trifluoromethyl)-2-pyridinyl]pyrazin-2-amine.
What is the SMILES notation for 3-[1-[[3-(3-amino-5-ethyl-4-methylpiperidin-1-yl)-2-pyridinyl]amino]ethenyl]-5-[6-piperidin-1-yl-3-(trifluoromethyl)-2-pyridinyl]pyrazin-2-amine?
The canonical SMILES for 3-[1-[[3-(3-amino-5-ethyl-4-methylpiperidin-1-yl)-2-pyridinyl]amino]ethenyl]-5-[6-piperidin-1-yl-3-(trifluoromethyl)-2-pyridinyl]pyrazin-2-amine is C=C(Nc1ncccc1N1CC(N)C(C)C(CC)C1)c1nc(-c2nc(N3CCCCC3)ccc2C(F)(F)F)cnc1N.
What is the InChIKey of 3-[1-[[3-(3-amino-5-ethyl-4-methylpiperidin-1-yl)-2-pyridinyl]amino]ethenyl]-5-[6-piperidin-1-yl-3-(trifluoromethyl)-2-pyridinyl]pyrazin-2-amine?
The InChIKey is NBTVQRKWYRXABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F3N9/c1-4-20-16-42(17-22(34)18(20)2)24-9-8-12-36-29(24)38-19(3)26-28(35)37-15-23(39-26)27-21(30(31,32)33)10-11-25(40-27)41-13-6-5-7-14-41/h8-12,15,18,20,22H,3-7,13-14,16-17,34H2,1-2H3,(H2,35,37)(H,36,38).
What are the key properties of 3-[1-[[3-(3-amino-5-ethyl-4-methylpiperidin-1-yl)-2-pyridinyl]amino]ethenyl]-5-[6-piperidin-1-yl-3-(trifluoromethyl)-2-pyridinyl]pyrazin-2-amine?
3-[1-[[3-(3-amino-5-ethyl-4-methylpiperidin-1-yl)-2-pyridinyl]amino]ethenyl]-5-[6-piperidin-1-yl-3-(trifluoromethyl)-2-pyridinyl]pyrazin-2-amine has a molecular weight of 581.69 g/mol, XLogP of 5.42, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[3-(3-amino-5-ethyl-4-methylpiperidin-1-yl)-2-pyridinyl]amino]ethenyl]-5-[6-piperidin-1-yl-3-(trifluoromethyl)-2-pyridinyl]pyrazin-2-amine is sourced from PubChem (CID 139333452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).