5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]-2-[1-(1H-pyrrole-3-carbonyl)piperidin-4-yl]oxybenzonitrile

C33H35N9O3 — CID 118979901

IUPAC5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]-2-[1-(1H-pyrrole-3-carbonyl)piperidin-4-yl]oxybenzonitrile
SMILESN#Cc1cc(-c2ncnc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1OC1CCN(C(=O)c2cc[nH]c2)CC1
InChIInChI=1S/C33H35N9O3/c34-18-25-17-23(1-6-30(25)45-29-8-11-42(12-9-29)32(43)24-7-10-35-19-24)31-36-22-37-33(39-31)38-26-2-4-27(5-3-26)40-13-15-41(16-14-40)28-20-44-21-28/h1-7,10,17,19,22,28-29,35H,8-9,11-16,20-21H2,(H,36,37,38,39)
InChIKeyFBBJFTYWROROHG-UHFFFAOYSA-N
MW605.70 g/mol
LogP3.69
Rot. Bonds8

About 5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]-2-[1-(1H-pyrrole-3-carbonyl)piperidin-4-yl]oxybenzonitrile

5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]-2-[1-(1H-pyrrole-3-carbonyl)piperidin-4-yl]oxybenzonitrile (PubChem CID 118979901) has the molecular formula C33H35N9O3 and a molecular weight of 605.70 g/mol. Its IUPAC name is 5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]-2-[1-(1H-pyrrole-3-carbonyl)piperidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]-2-[1-(1H-pyrrole-3-carbonyl)piperidin-4-yl]oxybenzonitrile
PubChem CID118979901
Molecular FormulaC33H35N9O3
Molecular Weight605.70 g/mol
Exact Mass605.29
IUPAC Name5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]-2-[1-(1H-pyrrole-3-carbonyl)piperidin-4-yl]oxybenzonitrile
SMILESN#Cc1cc(-c2ncnc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1OC1CCN(C(=O)c2cc[nH]c2)CC1
InChIInChI=1S/C33H35N9O3/c34-18-25-17-23(1-6-30(25)45-29-8-11-42(12-9-29)32(43)24-7-10-35-19-24)31-36-22-37-33(39-31)38-26-2-4-27(5-3-26)40-13-15-41(16-14-40)28-20-44-21-28/h1-7,10,17,19,22,28-29,35H,8-9,11-16,20-21H2,(H,36,37,38,39)
InChIKeyFBBJFTYWROROHG-UHFFFAOYSA-N
XLogP3.69
TPSA135.53 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.70
LogP ≤ 53.69
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 5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]-2-[1-(1H-pyrrole-3-carbonyl)piperidin-4-yl]oxybenzonitrile?
The IUPAC name of 5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]-2-[1-(1H-pyrrole-3-carbonyl)piperidin-4-yl]oxybenzonitrile (CID 118979901) is 5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]-2-[1-(1H-pyrrole-3-carbonyl)piperidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]-2-[1-(1H-pyrrole-3-carbonyl)piperidin-4-yl]oxybenzonitrile?
The canonical SMILES for 5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]-2-[1-(1H-pyrrole-3-carbonyl)piperidin-4-yl]oxybenzonitrile is N#Cc1cc(-c2ncnc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1OC1CCN(C(=O)c2cc[nH]c2)CC1.
What is the InChIKey of 5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]-2-[1-(1H-pyrrole-3-carbonyl)piperidin-4-yl]oxybenzonitrile?
The InChIKey is FBBJFTYWROROHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N9O3/c34-18-25-17-23(1-6-30(25)45-29-8-11-42(12-9-29)32(43)24-7-10-35-19-24)31-36-22-37-33(39-31)38-26-2-4-27(5-3-26)40-13-15-41(16-14-40)28-20-44-21-28/h1-7,10,17,19,22,28-29,35H,8-9,11-16,20-21H2,(H,36,37,38,39).
What are the key properties of 5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]-2-[1-(1H-pyrrole-3-carbonyl)piperidin-4-yl]oxybenzonitrile?
5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]-2-[1-(1H-pyrrole-3-carbonyl)piperidin-4-yl]oxybenzonitrile has a molecular weight of 605.70 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]-2-[1-(1H-pyrrole-3-carbonyl)piperidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 118979901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).