N-[3-[C-(2,4-dimethylpiperazin-1-yl)-N-(2-methylsulfanyl-6-propan-2-ylphenyl)carbonimidoyl]-5-fluoro-6-(2-fluoro-6-methoxyphenyl)-2-pyridinyl]formamide

C30H35F2N5O2S — CID 167140807

IUPACN-[3-[C-(2,4-dimethylpiperazin-1-yl)-N-(2-methylsulfanyl-6-propan-2-ylphenyl)carbonimidoyl]-5-fluoro-6-(2-fluoro-6-methoxyphenyl)-2-pyridinyl]formamide
SMILESCOc1cccc(F)c1-c1nc(NC=O)c(/C(=N/c2c(SC)cccc2C(C)C)N2CCN(C)CC2C)cc1F
InChIInChI=1S/C30H35F2N5O2S/c1-18(2)20-9-7-12-25(40-6)27(20)35-30(37-14-13-36(4)16-19(37)3)21-15-23(32)28(34-29(21)33-17-38)26-22(31)10-8-11-24(26)39-5/h7-12,15,17-19H,13-14,16H2,1-6H3,(H,33,34,38)/b35-30-
InChIKeyYLSXXECJNHTPCV-GXVXDJONSA-N
MW567.71 g/mol
LogP6.16
Rot. Bonds8

About N-[3-[C-(2,4-dimethylpiperazin-1-yl)-N-(2-methylsulfanyl-6-propan-2-ylphenyl)carbonimidoyl]-5-fluoro-6-(2-fluoro-6-methoxyphenyl)-2-pyridinyl]formamide

N-[3-[C-(2,4-dimethylpiperazin-1-yl)-N-(2-methylsulfanyl-6-propan-2-ylphenyl)carbonimidoyl]-5-fluoro-6-(2-fluoro-6-methoxyphenyl)-2-pyridinyl]formamide (PubChem CID 167140807) has the molecular formula C30H35F2N5O2S and a molecular weight of 567.71 g/mol. Its IUPAC name is N-[3-[C-(2,4-dimethylpiperazin-1-yl)-N-(2-methylsulfanyl-6-propan-2-ylphenyl)carbonimidoyl]-5-fluoro-6-(2-fluoro-6-methoxyphenyl)-2-pyridinyl]formamide.

Molecular Properties

Compound NameN-[3-[C-(2,4-dimethylpiperazin-1-yl)-N-(2-methylsulfanyl-6-propan-2-ylphenyl)carbonimidoyl]-5-fluoro-6-(2-fluoro-6-methoxyphenyl)-2-pyridinyl]formamide
PubChem CID167140807
Molecular FormulaC30H35F2N5O2S
Molecular Weight567.71 g/mol
Exact Mass567.25
IUPAC NameN-[3-[C-(2,4-dimethylpiperazin-1-yl)-N-(2-methylsulfanyl-6-propan-2-ylphenyl)carbonimidoyl]-5-fluoro-6-(2-fluoro-6-methoxyphenyl)-2-pyridinyl]formamide
SMILESCOc1cccc(F)c1-c1nc(NC=O)c(/C(=N/c2c(SC)cccc2C(C)C)N2CCN(C)CC2C)cc1F
InChIInChI=1S/C30H35F2N5O2S/c1-18(2)20-9-7-12-25(40-6)27(20)35-30(37-14-13-36(4)16-19(37)3)21-15-23(32)28(34-29(21)33-17-38)26-22(31)10-8-11-24(26)39-5/h7-12,15,17-19H,13-14,16H2,1-6H3,(H,33,34,38)/b35-30-
InChIKeyYLSXXECJNHTPCV-GXVXDJONSA-N
XLogP6.16
TPSA70.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.71
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[C-(2,4-dimethylpiperazin-1-yl)-N-(2-methylsulfanyl-6-propan-2-ylphenyl)carbonimidoyl]-5-fluoro-6-(2-fluoro-6-methoxyphenyl)-2-pyridinyl]formamide?
The IUPAC name of N-[3-[C-(2,4-dimethylpiperazin-1-yl)-N-(2-methylsulfanyl-6-propan-2-ylphenyl)carbonimidoyl]-5-fluoro-6-(2-fluoro-6-methoxyphenyl)-2-pyridinyl]formamide (CID 167140807) is N-[3-[C-(2,4-dimethylpiperazin-1-yl)-N-(2-methylsulfanyl-6-propan-2-ylphenyl)carbonimidoyl]-5-fluoro-6-(2-fluoro-6-methoxyphenyl)-2-pyridinyl]formamide.
What is the SMILES notation for N-[3-[C-(2,4-dimethylpiperazin-1-yl)-N-(2-methylsulfanyl-6-propan-2-ylphenyl)carbonimidoyl]-5-fluoro-6-(2-fluoro-6-methoxyphenyl)-2-pyridinyl]formamide?
The canonical SMILES for N-[3-[C-(2,4-dimethylpiperazin-1-yl)-N-(2-methylsulfanyl-6-propan-2-ylphenyl)carbonimidoyl]-5-fluoro-6-(2-fluoro-6-methoxyphenyl)-2-pyridinyl]formamide is COc1cccc(F)c1-c1nc(NC=O)c(/C(=N/c2c(SC)cccc2C(C)C)N2CCN(C)CC2C)cc1F.
What is the InChIKey of N-[3-[C-(2,4-dimethylpiperazin-1-yl)-N-(2-methylsulfanyl-6-propan-2-ylphenyl)carbonimidoyl]-5-fluoro-6-(2-fluoro-6-methoxyphenyl)-2-pyridinyl]formamide?
The InChIKey is YLSXXECJNHTPCV-GXVXDJONSA-N. The full InChI is InChI=1S/C30H35F2N5O2S/c1-18(2)20-9-7-12-25(40-6)27(20)35-30(37-14-13-36(4)16-19(37)3)21-15-23(32)28(34-29(21)33-17-38)26-22(31)10-8-11-24(26)39-5/h7-12,15,17-19H,13-14,16H2,1-6H3,(H,33,34,38)/b35-30-.
What are the key properties of N-[3-[C-(2,4-dimethylpiperazin-1-yl)-N-(2-methylsulfanyl-6-propan-2-ylphenyl)carbonimidoyl]-5-fluoro-6-(2-fluoro-6-methoxyphenyl)-2-pyridinyl]formamide?
N-[3-[C-(2,4-dimethylpiperazin-1-yl)-N-(2-methylsulfanyl-6-propan-2-ylphenyl)carbonimidoyl]-5-fluoro-6-(2-fluoro-6-methoxyphenyl)-2-pyridinyl]formamide has a molecular weight of 567.71 g/mol, XLogP of 6.16, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[C-(2,4-dimethylpiperazin-1-yl)-N-(2-methylsulfanyl-6-propan-2-ylphenyl)carbonimidoyl]-5-fluoro-6-(2-fluoro-6-methoxyphenyl)-2-pyridinyl]formamide is sourced from PubChem (CID 167140807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).