3-[amino-[(Z)-2-amino-2-pyridin-3-ylethenyl]amino]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-5-fluoro-4-methylbenzamide

C27H33FN6O4S — CID 143110753

IUPAC3-[amino-[(Z)-2-amino-2-pyridin-3-ylethenyl]amino]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-5-fluoro-4-methylbenzamide
SMILESCOc1c(NC(=O)c2cc(F)c(C)c(N(N)/C=C(\N)c3cccnc3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C27H33FN6O4S/c1-16-20(28)10-18(11-24(16)34(30)15-21(29)17-8-7-9-31-14-17)26(35)32-22-12-19(27(2,3)4)13-23(25(22)38-5)33-39(6,36)37/h7-15,33H,29-30H2,1-6H3,(H,32,35)/b21-15-
InChIKeyCKRNHPRYIIKQII-QNGOZBTKSA-N
MW556.66 g/mol
LogP4.10
Rot. Bonds8

About 3-[amino-[(Z)-2-amino-2-pyridin-3-ylethenyl]amino]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-5-fluoro-4-methylbenzamide

3-[amino-[(Z)-2-amino-2-pyridin-3-ylethenyl]amino]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-5-fluoro-4-methylbenzamide (PubChem CID 143110753) has the molecular formula C27H33FN6O4S and a molecular weight of 556.66 g/mol. Its IUPAC name is 3-[amino-[(Z)-2-amino-2-pyridin-3-ylethenyl]amino]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-5-fluoro-4-methylbenzamide.

Molecular Properties

Compound Name3-[amino-[(Z)-2-amino-2-pyridin-3-ylethenyl]amino]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-5-fluoro-4-methylbenzamide
PubChem CID143110753
Molecular FormulaC27H33FN6O4S
Molecular Weight556.66 g/mol
Exact Mass556.23
IUPAC Name3-[amino-[(Z)-2-amino-2-pyridin-3-ylethenyl]amino]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-5-fluoro-4-methylbenzamide
SMILESCOc1c(NC(=O)c2cc(F)c(C)c(N(N)/C=C(\N)c3cccnc3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C27H33FN6O4S/c1-16-20(28)10-18(11-24(16)34(30)15-21(29)17-8-7-9-31-14-17)26(35)32-22-12-19(27(2,3)4)13-23(25(22)38-5)33-39(6,36)37/h7-15,33H,29-30H2,1-6H3,(H,32,35)/b21-15-
InChIKeyCKRNHPRYIIKQII-QNGOZBTKSA-N
XLogP4.10
TPSA152.67 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.66
LogP ≤ 54.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[amino-[(Z)-2-amino-2-pyridin-3-ylethenyl]amino]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-5-fluoro-4-methylbenzamide?
The IUPAC name of 3-[amino-[(Z)-2-amino-2-pyridin-3-ylethenyl]amino]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-5-fluoro-4-methylbenzamide (CID 143110753) is 3-[amino-[(Z)-2-amino-2-pyridin-3-ylethenyl]amino]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-5-fluoro-4-methylbenzamide.
What is the SMILES notation for 3-[amino-[(Z)-2-amino-2-pyridin-3-ylethenyl]amino]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-5-fluoro-4-methylbenzamide?
The canonical SMILES for 3-[amino-[(Z)-2-amino-2-pyridin-3-ylethenyl]amino]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-5-fluoro-4-methylbenzamide is COc1c(NC(=O)c2cc(F)c(C)c(N(N)/C=C(\N)c3cccnc3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O.
What is the InChIKey of 3-[amino-[(Z)-2-amino-2-pyridin-3-ylethenyl]amino]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-5-fluoro-4-methylbenzamide?
The InChIKey is CKRNHPRYIIKQII-QNGOZBTKSA-N. The full InChI is InChI=1S/C27H33FN6O4S/c1-16-20(28)10-18(11-24(16)34(30)15-21(29)17-8-7-9-31-14-17)26(35)32-22-12-19(27(2,3)4)13-23(25(22)38-5)33-39(6,36)37/h7-15,33H,29-30H2,1-6H3,(H,32,35)/b21-15-.
What are the key properties of 3-[amino-[(Z)-2-amino-2-pyridin-3-ylethenyl]amino]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-5-fluoro-4-methylbenzamide?
3-[amino-[(Z)-2-amino-2-pyridin-3-ylethenyl]amino]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-5-fluoro-4-methylbenzamide has a molecular weight of 556.66 g/mol, XLogP of 4.10, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino-[(Z)-2-amino-2-pyridin-3-ylethenyl]amino]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-5-fluoro-4-methylbenzamide is sourced from PubChem (CID 143110753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).