[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone

C23H29N9O2 — CID 58976849

IUPAC[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc(-n3nc(Nc4ccc(N5CCOCC5)cc4)nc3N)nc2)CC1
InChIInChI=1S/C23H29N9O2/c1-29-8-10-31(11-9-29)21(33)17-2-7-20(25-16-17)32-22(24)27-23(28-32)26-18-3-5-19(6-4-18)30-12-14-34-15-13-30/h2-7,16H,8-15H2,1H3,(H3,24,26,27,28)
InChIKeyZEBODMCYNCZNAN-UHFFFAOYSA-N
MW463.55 g/mol
LogP1.21
Rot. Bonds5

About [6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone

[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 58976849) has the molecular formula C23H29N9O2 and a molecular weight of 463.55 g/mol. Its IUPAC name is [6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID58976849
Molecular FormulaC23H29N9O2
Molecular Weight463.55 g/mol
Exact Mass463.24
IUPAC Name[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc(-n3nc(Nc4ccc(N5CCOCC5)cc4)nc3N)nc2)CC1
InChIInChI=1S/C23H29N9O2/c1-29-8-10-31(11-9-29)21(33)17-2-7-20(25-16-17)32-22(24)27-23(28-32)26-18-3-5-19(6-4-18)30-12-14-34-15-13-30/h2-7,16H,8-15H2,1H3,(H3,24,26,27,28)
InChIKeyZEBODMCYNCZNAN-UHFFFAOYSA-N
XLogP1.21
TPSA117.67 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.55
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone (CID 58976849) is [6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2ccc(-n3nc(Nc4ccc(N5CCOCC5)cc4)nc3N)nc2)CC1.
What is the InChIKey of [6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is ZEBODMCYNCZNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N9O2/c1-29-8-10-31(11-9-29)21(33)17-2-7-20(25-16-17)32-22(24)27-23(28-32)26-18-3-5-19(6-4-18)30-12-14-34-15-13-30/h2-7,16H,8-15H2,1H3,(H3,24,26,27,28).
What are the key properties of [6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone?
[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 463.55 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 58976849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).