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N-[6-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoyl-sulfanylamino]phenoxy]pyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide

C30H34F2N8O4S — CID 88542114

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[6-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoyl-sulfanylamino]phenoxy]pyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide
SMILESCN1CCN(C2CCN(C(=O)Nc3cc(Oc4ccc(N(S)C(=O)NC(=O)Cc5ccc(F)cc5)cc4F)ncn3)CC2)CC1
InChIInChI=1S/C30H34F2N8O4S/c1-37-12-14-38(15-13-37)22-8-10-39(11-9-22)29(42)35-26-18-28(34-19-33-26)44-25-7-6-23(17-24(25)32)40(45)30(43)36-27(41)16-20-2-4-21(31)5-3-20/h2-7,17-19,22,45H,8-16H2,1H3,(H,36,41,43)(H,33,34,35,42)
InChIKeyNOLVQYHGUVARPN-UHFFFAOYSA-N
MW640.72 g/mol
LogP3.92
Rot. Bonds7

About N-[6-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoyl-sulfanylamino]phenoxy]pyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide

N-[6-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoyl-sulfanylamino]phenoxy]pyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide (PubChem CID 88542114) has the molecular formula C30H34F2N8O4S and a molecular weight of 640.72 g/mol. Its IUPAC name is N-[6-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoyl-sulfanylamino]phenoxy]pyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[6-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoyl-sulfanylamino]phenoxy]pyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide
PubChem CID88542114
Molecular FormulaC30H34F2N8O4S
Molecular Weight640.72 g/mol
Exact Mass640.24
IUPAC NameN-[6-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoyl-sulfanylamino]phenoxy]pyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide
SMILESCN1CCN(C2CCN(C(=O)Nc3cc(Oc4ccc(N(S)C(=O)NC(=O)Cc5ccc(F)cc5)cc4F)ncn3)CC2)CC1
InChIInChI=1S/C30H34F2N8O4S/c1-37-12-14-38(15-13-37)22-8-10-39(11-9-22)29(42)35-26-18-28(34-19-33-26)44-25-7-6-23(17-24(25)32)40(45)30(43)36-27(41)16-20-2-4-21(31)5-3-20/h2-7,17-19,22,45H,8-16H2,1H3,(H,36,41,43)(H,33,34,35,42)
InChIKeyNOLVQYHGUVARPN-UHFFFAOYSA-N
XLogP3.92
TPSA123.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.72
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoyl-sulfanylamino]phenoxy]pyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide?
The IUPAC name of N-[6-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoyl-sulfanylamino]phenoxy]pyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide (CID 88542114) is N-[6-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoyl-sulfanylamino]phenoxy]pyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-[6-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoyl-sulfanylamino]phenoxy]pyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide?
The canonical SMILES for N-[6-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoyl-sulfanylamino]phenoxy]pyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide is CN1CCN(C2CCN(C(=O)Nc3cc(Oc4ccc(N(S)C(=O)NC(=O)Cc5ccc(F)cc5)cc4F)ncn3)CC2)CC1.
What is the InChIKey of N-[6-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoyl-sulfanylamino]phenoxy]pyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide?
The InChIKey is NOLVQYHGUVARPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2N8O4S/c1-37-12-14-38(15-13-37)22-8-10-39(11-9-22)29(42)35-26-18-28(34-19-33-26)44-25-7-6-23(17-24(25)32)40(45)30(43)36-27(41)16-20-2-4-21(31)5-3-20/h2-7,17-19,22,45H,8-16H2,1H3,(H,36,41,43)(H,33,34,35,42).
What are the key properties of N-[6-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoyl-sulfanylamino]phenoxy]pyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide?
N-[6-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoyl-sulfanylamino]phenoxy]pyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide has a molecular weight of 640.72 g/mol, XLogP of 3.92, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoyl-sulfanylamino]phenoxy]pyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide is sourced from PubChem (CID 88542114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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