1-N'-[4-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]-1-N-ethylethene-1,1-diamine

C23H30N6 — CID 145420434

IUPAC1-N'-[4-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]-1-N-ethylethene-1,1-diamine
SMILESC=C(NCC)Nc1ccc(-c2nc(N3C[C@H](C)C[C@H](C)C3)c3cccn3n2)cc1
InChIInChI=1S/C23H30N6/c1-5-24-18(4)25-20-10-8-19(9-11-20)22-26-23(21-7-6-12-29(21)27-22)28-14-16(2)13-17(3)15-28/h6-12,16-17,24-25H,4-5,13-15H2,1-3H3/t16-,17+
InChIKeyVMTPVQDRFJPWQR-CALCHBBNSA-N
MW390.54 g/mol
LogP4.37
Rot. Bonds6

About 1-N'-[4-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]-1-N-ethylethene-1,1-diamine

1-N'-[4-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]-1-N-ethylethene-1,1-diamine (PubChem CID 145420434) has the molecular formula C23H30N6 and a molecular weight of 390.54 g/mol. Its IUPAC name is 1-N'-[4-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]-1-N-ethylethene-1,1-diamine.

Molecular Properties

Compound Name1-N'-[4-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]-1-N-ethylethene-1,1-diamine
PubChem CID145420434
Molecular FormulaC23H30N6
Molecular Weight390.54 g/mol
Exact Mass390.25
IUPAC Name1-N'-[4-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]-1-N-ethylethene-1,1-diamine
SMILESC=C(NCC)Nc1ccc(-c2nc(N3C[C@H](C)C[C@H](C)C3)c3cccn3n2)cc1
InChIInChI=1S/C23H30N6/c1-5-24-18(4)25-20-10-8-19(9-11-20)22-26-23(21-7-6-12-29(21)27-22)28-14-16(2)13-17(3)15-28/h6-12,16-17,24-25H,4-5,13-15H2,1-3H3/t16-,17+
InChIKeyVMTPVQDRFJPWQR-CALCHBBNSA-N
XLogP4.37
TPSA57.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.54
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-N'-[4-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]-1-N-ethylethene-1,1-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N'-[4-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]-1-N-ethylethene-1,1-diamine?
The IUPAC name of 1-N'-[4-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]-1-N-ethylethene-1,1-diamine (CID 145420434) is 1-N'-[4-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]-1-N-ethylethene-1,1-diamine.
What is the SMILES notation for 1-N'-[4-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]-1-N-ethylethene-1,1-diamine?
The canonical SMILES for 1-N'-[4-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]-1-N-ethylethene-1,1-diamine is C=C(NCC)Nc1ccc(-c2nc(N3C[C@H](C)C[C@H](C)C3)c3cccn3n2)cc1.
What is the InChIKey of 1-N'-[4-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]-1-N-ethylethene-1,1-diamine?
The InChIKey is VMTPVQDRFJPWQR-CALCHBBNSA-N. The full InChI is InChI=1S/C23H30N6/c1-5-24-18(4)25-20-10-8-19(9-11-20)22-26-23(21-7-6-12-29(21)27-22)28-14-16(2)13-17(3)15-28/h6-12,16-17,24-25H,4-5,13-15H2,1-3H3/t16-,17+.
What are the key properties of 1-N'-[4-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]-1-N-ethylethene-1,1-diamine?
1-N'-[4-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]-1-N-ethylethene-1,1-diamine has a molecular weight of 390.54 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[4-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]-1-N-ethylethene-1,1-diamine is sourced from PubChem (CID 145420434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).