2-[1-[(Z)-2,3-diaminoprop-2-enoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile

About 2-[1-[(Z)-2,3-diaminoprop-2-enoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile

2-[1-[(Z)-2,3-diaminoprop-2-enoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 139353866) has the molecular formula C32H37FN10O3 and a molecular weight of 628.71 g/mol. Its IUPAC name is 2-[1-[(Z)-2,3-diaminoprop-2-enoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

Compound Name	2-[1-[(Z)-2,3-diaminoprop-2-enoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
PubChem CID	139353866
Molecular Formula	C32H37FN10O3
Molecular Weight	628.71 g/mol
Exact Mass	628.30
IUPAC Name	2-[1-[(Z)-2,3-diaminoprop-2-enoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
SMILES	CC1CN(C2COC2)CCN1c1ccc(Nc2ncnc(-c3ccc(OC4CCN(C(=O)/C(N)=C/N)CC4F)c(C#N)c3)n2)cc1
InChI	InChI=1S/C32H37FN10O3/c1-20-15-41(25-17-45-18-25)10-11-43(20)24-5-3-23(4-6-24)39-32-38-19-37-30(40-32)21-2-7-28(22(12-21)13-34)46-29-8-9-42(16-26(29)33)31(44)27(36)14-35/h2-7,12,14,19-20,25-26,29H,8-11,15-18,35-36H2,1H3,(H,37,38,39,40)/b27-14-
InChIKey	HSZVTJRTXNWFMB-VYYCAZPPSA-N
XLogP	2.14
TPSA	171.78 Å²
H-Bond Donors	3
H-Bond Acceptors	12
Rotatable Bonds	8
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.71
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(Z)-2,3-diaminoprop-2-enoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?

The IUPAC name of 2-[1-[(Z)-2,3-diaminoprop-2-enoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (CID 139353866) is 2-[1-[(Z)-2,3-diaminoprop-2-enoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile.

What is the SMILES notation for 2-[1-[(Z)-2,3-diaminoprop-2-enoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?

The canonical SMILES for 2-[1-[(Z)-2,3-diaminoprop-2-enoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is CC1CN(C2COC2)CCN1c1ccc(Nc2ncnc(-c3ccc(OC4CCN(C(=O)/C(N)=C/N)CC4F)c(C#N)c3)n2)cc1.

What is the InChIKey of 2-[1-[(Z)-2,3-diaminoprop-2-enoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?

The InChIKey is HSZVTJRTXNWFMB-VYYCAZPPSA-N. The full InChI is InChI=1S/C32H37FN10O3/c1-20-15-41(25-17-45-18-25)10-11-43(20)24-5-3-23(4-6-24)39-32-38-19-37-30(40-32)21-2-7-28(22(12-21)13-34)46-29-8-9-42(16-26(29)33)31(44)27(36)14-35/h2-7,12,14,19-20,25-26,29H,8-11,15-18,35-36H2,1H3,(H,37,38,39,40)/b27-14-.

What are the key properties of 2-[1-[(Z)-2,3-diaminoprop-2-enoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?

2-[1-[(Z)-2,3-diaminoprop-2-enoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 628.71 g/mol, XLogP of 2.14, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(Z)-2,3-diaminoprop-2-enoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 139353866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).