2-[6-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]pyrimidine-4-carboximidoyl]-5-fluoro-4-(1-methylcyclopropyl)oxyaniline

C23H29FN6O3S — CID 123362711

IUPAC2-[6-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]pyrimidine-4-carboximidoyl]-5-fluoro-4-(1-methylcyclopropyl)oxyaniline
SMILES[H]/N=C(\c1cc(N2CCN(C3CCS(=O)(=O)C3)CC2)ncn1)c1cc(OC2(C)CC2)c(F)cc1N
InChIInChI=1S/C23H29FN6O3S/c1-23(3-4-23)33-20-10-16(18(25)11-17(20)24)22(26)19-12-21(28-14-27-19)30-7-5-29(6-8-30)15-2-9-34(31,32)13-15/h10-12,14-15,26H,2-9,13,25H2,1H3/b26-22-
InChIKeyHMLGASWDENPRBC-ROMGYVFFSA-N
MW488.59 g/mol
LogP1.85
Rot. Bonds6

About 2-[6-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]pyrimidine-4-carboximidoyl]-5-fluoro-4-(1-methylcyclopropyl)oxyaniline

2-[6-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]pyrimidine-4-carboximidoyl]-5-fluoro-4-(1-methylcyclopropyl)oxyaniline (PubChem CID 123362711) has the molecular formula C23H29FN6O3S and a molecular weight of 488.59 g/mol. Its IUPAC name is 2-[6-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]pyrimidine-4-carboximidoyl]-5-fluoro-4-(1-methylcyclopropyl)oxyaniline.

Molecular Properties

Compound Name2-[6-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]pyrimidine-4-carboximidoyl]-5-fluoro-4-(1-methylcyclopropyl)oxyaniline
PubChem CID123362711
Molecular FormulaC23H29FN6O3S
Molecular Weight488.59 g/mol
Exact Mass488.20
IUPAC Name2-[6-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]pyrimidine-4-carboximidoyl]-5-fluoro-4-(1-methylcyclopropyl)oxyaniline
SMILES[H]/N=C(\c1cc(N2CCN(C3CCS(=O)(=O)C3)CC2)ncn1)c1cc(OC2(C)CC2)c(F)cc1N
InChIInChI=1S/C23H29FN6O3S/c1-23(3-4-23)33-20-10-16(18(25)11-17(20)24)22(26)19-12-21(28-14-27-19)30-7-5-29(6-8-30)15-2-9-34(31,32)13-15/h10-12,14-15,26H,2-9,13,25H2,1H3/b26-22-
InChIKeyHMLGASWDENPRBC-ROMGYVFFSA-N
XLogP1.85
TPSA125.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[3-(methylsulfonylmethyl)phenyl]pyrimidin-4-amine
CID 168278502
6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[4-(methylsulfonylmethyl)phenyl]pyrimidin-4-amine
CID 168279931
4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-(3-fluoro-4-methoxyphenyl)-6-phenylpyrimidin-2-amine
CID 11704623
4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]-1,4-thiazinane 1-oxide
CID 78323360
6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazole
CID 90398041
3-[4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]thiolane 1-oxide
CID 90398067
4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide
CID 90398237
3-[4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]thiolane 1,1-dioxide
CID 90398278
3-[6-(4-cyclopropylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-5-propan-2-yloxy-1H-indazole
CID 90398390
3-[6-(4-ethylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-5-propan-2-yloxy-1H-indazole
CID 90398507
4-[6-(6-fluoro-5-propan-2-yloxy-1H-indazol-3-yl)pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide
CID 90398671
4-[6-(6-fluoro-5-propan-2-yloxy-1H-indazol-3-yl)pyrimidin-4-yl]-1,4-thiazinane 1-oxide
CID 90398688

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]pyrimidine-4-carboximidoyl]-5-fluoro-4-(1-methylcyclopropyl)oxyaniline?
The IUPAC name of 2-[6-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]pyrimidine-4-carboximidoyl]-5-fluoro-4-(1-methylcyclopropyl)oxyaniline (CID 123362711) is 2-[6-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]pyrimidine-4-carboximidoyl]-5-fluoro-4-(1-methylcyclopropyl)oxyaniline.
What is the SMILES notation for 2-[6-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]pyrimidine-4-carboximidoyl]-5-fluoro-4-(1-methylcyclopropyl)oxyaniline?
The canonical SMILES for 2-[6-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]pyrimidine-4-carboximidoyl]-5-fluoro-4-(1-methylcyclopropyl)oxyaniline is [H]/N=C(\c1cc(N2CCN(C3CCS(=O)(=O)C3)CC2)ncn1)c1cc(OC2(C)CC2)c(F)cc1N.
What is the InChIKey of 2-[6-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]pyrimidine-4-carboximidoyl]-5-fluoro-4-(1-methylcyclopropyl)oxyaniline?
The InChIKey is HMLGASWDENPRBC-ROMGYVFFSA-N. The full InChI is InChI=1S/C23H29FN6O3S/c1-23(3-4-23)33-20-10-16(18(25)11-17(20)24)22(26)19-12-21(28-14-27-19)30-7-5-29(6-8-30)15-2-9-34(31,32)13-15/h10-12,14-15,26H,2-9,13,25H2,1H3/b26-22-.
What are the key properties of 2-[6-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]pyrimidine-4-carboximidoyl]-5-fluoro-4-(1-methylcyclopropyl)oxyaniline?
2-[6-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]pyrimidine-4-carboximidoyl]-5-fluoro-4-(1-methylcyclopropyl)oxyaniline has a molecular weight of 488.59 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]pyrimidine-4-carboximidoyl]-5-fluoro-4-(1-methylcyclopropyl)oxyaniline is sourced from PubChem (CID 123362711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).