(2-amino-3-pyridinyl)-[6-[(3S)-3-cyclohexa-2,4-dien-1-ylpiperazin-1-yl]-3-ethenyl-2-pyridinyl]methanone

C23H25N5O — CID 155479287

IUPAC(2-amino-3-pyridinyl)-[6-[(3S)-3-cyclohexa-2,4-dien-1-ylpiperazin-1-yl]-3-ethenyl-2-pyridinyl]methanone
SMILESC=Cc1ccc(N2CCN[C@@H](C3C=CC=CC3)C2)nc1C(=O)c1cccnc1N
InChIInChI=1S/C23H25N5O/c1-2-16-10-11-20(27-21(16)22(29)18-9-6-12-26-23(18)24)28-14-13-25-19(15-28)17-7-4-3-5-8-17/h2-7,9-12,17,19,25H,1,8,13-15H2,(H2,24,26)/t17?,19-/m1/s1
InChIKeyMHSQVGHKMBAGAG-WHCXFUJUSA-N
MW387.49 g/mol
LogP2.84
Rot. Bonds5

About (2-amino-3-pyridinyl)-[6-[(3S)-3-cyclohexa-2,4-dien-1-ylpiperazin-1-yl]-3-ethenyl-2-pyridinyl]methanone

(2-amino-3-pyridinyl)-[6-[(3S)-3-cyclohexa-2,4-dien-1-ylpiperazin-1-yl]-3-ethenyl-2-pyridinyl]methanone (PubChem CID 155479287) has the molecular formula C23H25N5O and a molecular weight of 387.49 g/mol. Its IUPAC name is (2-amino-3-pyridinyl)-[6-[(3S)-3-cyclohexa-2,4-dien-1-ylpiperazin-1-yl]-3-ethenyl-2-pyridinyl]methanone.

Molecular Properties

Compound Name(2-amino-3-pyridinyl)-[6-[(3S)-3-cyclohexa-2,4-dien-1-ylpiperazin-1-yl]-3-ethenyl-2-pyridinyl]methanone
PubChem CID155479287
Molecular FormulaC23H25N5O
Molecular Weight387.49 g/mol
Exact Mass387.21
IUPAC Name(2-amino-3-pyridinyl)-[6-[(3S)-3-cyclohexa-2,4-dien-1-ylpiperazin-1-yl]-3-ethenyl-2-pyridinyl]methanone
SMILESC=Cc1ccc(N2CCN[C@@H](C3C=CC=CC3)C2)nc1C(=O)c1cccnc1N
InChIInChI=1S/C23H25N5O/c1-2-16-10-11-20(27-21(16)22(29)18-9-6-12-26-23(18)24)28-14-13-25-19(15-28)17-7-4-3-5-8-17/h2-7,9-12,17,19,25H,1,8,13-15H2,(H2,24,26)/t17?,19-/m1/s1
InChIKeyMHSQVGHKMBAGAG-WHCXFUJUSA-N
XLogP2.84
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-amino-3-pyridinyl)-[6-[(3S)-3-cyclohexa-2,4-dien-1-ylpiperazin-1-yl]-3-ethenyl-2-pyridinyl]methanone?
The IUPAC name of (2-amino-3-pyridinyl)-[6-[(3S)-3-cyclohexa-2,4-dien-1-ylpiperazin-1-yl]-3-ethenyl-2-pyridinyl]methanone (CID 155479287) is (2-amino-3-pyridinyl)-[6-[(3S)-3-cyclohexa-2,4-dien-1-ylpiperazin-1-yl]-3-ethenyl-2-pyridinyl]methanone.
What is the SMILES notation for (2-amino-3-pyridinyl)-[6-[(3S)-3-cyclohexa-2,4-dien-1-ylpiperazin-1-yl]-3-ethenyl-2-pyridinyl]methanone?
The canonical SMILES for (2-amino-3-pyridinyl)-[6-[(3S)-3-cyclohexa-2,4-dien-1-ylpiperazin-1-yl]-3-ethenyl-2-pyridinyl]methanone is C=Cc1ccc(N2CCN[C@@H](C3C=CC=CC3)C2)nc1C(=O)c1cccnc1N.
What is the InChIKey of (2-amino-3-pyridinyl)-[6-[(3S)-3-cyclohexa-2,4-dien-1-ylpiperazin-1-yl]-3-ethenyl-2-pyridinyl]methanone?
The InChIKey is MHSQVGHKMBAGAG-WHCXFUJUSA-N. The full InChI is InChI=1S/C23H25N5O/c1-2-16-10-11-20(27-21(16)22(29)18-9-6-12-26-23(18)24)28-14-13-25-19(15-28)17-7-4-3-5-8-17/h2-7,9-12,17,19,25H,1,8,13-15H2,(H2,24,26)/t17?,19-/m1/s1.
What are the key properties of (2-amino-3-pyridinyl)-[6-[(3S)-3-cyclohexa-2,4-dien-1-ylpiperazin-1-yl]-3-ethenyl-2-pyridinyl]methanone?
(2-amino-3-pyridinyl)-[6-[(3S)-3-cyclohexa-2,4-dien-1-ylpiperazin-1-yl]-3-ethenyl-2-pyridinyl]methanone has a molecular weight of 387.49 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-3-pyridinyl)-[6-[(3S)-3-cyclohexa-2,4-dien-1-ylpiperazin-1-yl]-3-ethenyl-2-pyridinyl]methanone is sourced from PubChem (CID 155479287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).